10-(2-Benzothiazolyl)-2,3,6,7-tetrahydro-1,1,7,7-tetramethyl-1H,5H,11H-(1)benzopyropyrano(6,7-8-I,j)quinolizin-11-one

Details:

1. Introduction of 10-(2-Benzothiazolyl)-2,3,6,7-tetrahydro-1,1,7,7-tetramethyl-1H,5H,11H-(1)benzopyropyrano(6,7-8-I,j)quinolizin-11-one

 

The 10-(2-Benzothiazolyl)-2,3,6,7-tetrahydro-1,1,7,7-tetramethyl-1H,5H,11H-(1)benzopyropyrano(6,7-8-I,j)quinolizin-11-one, with its CAS NO 155306-71-1, is a kind of Red crystal powder. It has synonyms of 10-(2-Benzothiazolyl)-1,1,7,7-tetramethyl-2,3,6,7-tetrahydro-1H,5H,11H-[1]benzopyrano[6,7,8-ij]quinolizin-11-one;C 545T;Coumarin 545T;NKX 1595;10-(1,3-benzothiazol-2-yl)-1,1,7,7-tetramethyl-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11-one.

 

2. Properties of 10-(2-Benzothiazolyl)-2,3,6,7-tetrahydro-1,1,7,7-tetramethyl-1H,5H,11H-(1)benzopyropyrano(6,7-8-I,j)quinolizin-11-one

 

Molecular Weight 430.56184 [g/mol]
Molecular Formula C26H26N2O2S
XLogP3-AA 6.7 
H-Bond Acceptor 5
Rotatable Bond Count 1
Exact Mass 430.171499
MonoIsotopic Mass 430.171499
Topological Polar Surface Area 70.7
Heavy Atom Count 31
Complexity 792 
Covalently-Bonded Unit Count 1
Feature 3D Acceptor Count 2
Feature 3D Cation Count 1
Feature 3D Hydrophobe Count 2
Feature 3D Ring Count 6
Effective Rotor Count 2.2
Conformer Sampling RMSD 0.8
CID Conformer Count 4
 

 

3. Structure descriptors of 10-(2-Benzothiazolyl)-2,3,6,7-tetrahydro-1,1,7,7-tetramethyl-1H,5H,11H-(1)benzopyropyrano(6,7-8-I,j)quinolizin-11-one

 

InChI: InChI=1S/C26H26N2O2S/c1-25(2)9-11-28-12-10-26(3,
4)20-21(28)17(25)14-15-13-16(24(29)30-22(15)20)23-27-18-7-5-6-8-19(18)
31-23/h5-8,13-14H,9-12H2,1-4H3

InChIKey: MSDMPJCOOXURQD-UHFFFAOYSA-N

Canonical SMILES : CC1(CCN2CCC(C3=C4C(=CC1=C32)C=C(C(=O)O4)C5=NC6=CC=CC=C6S5)(C)C)C