2-[(2E)-2-(ethylcarbamoylimino)-5-nitro-1,3-thiazol-3-yl]-N,N-dipropylacetamide 52121-06-9

Details:

Identification and Related Records
【Name】
2-[(2Z)-2-[(ethylcarbamoyl)imino]-5-nitro-1,3-thiazol-3(2H)-yl]-N,N-dipropylacetamide
【Iupac name】
2-[(2E)-2-(ethylcarbamoylimino)-5-nitro-1,3-thiazol-3-yl]-N,
N-dipropylacetamide
【CAS Registry number】
52121-06-9
【Synonyms】
NSC273358
AC1O0N1A
NSC-273358
2-[(2E)-2-(ethylcarbamoylimino)-5-nitro-1,3-thiazol-3-yl]-N,N-dipropylacetamide
52121-06-9
【Molecular Formula】
C14H23N5O4S (Products with the same molecular formula)
【Molecular Weight】
357.4285
【Inchi】
InChI=1/C14H23N5O4S/c1-4-7-17(8-5-2)11(20)9-18-10-12(19(22)23)24-14(18)16-13(21)15-6-3/h10H,4-9H2,1-3H3,(H,15,21)/b16-14-
【Canonical SMILES】
CCCN(CCC)C(=O)CN1C=C(SC1=NC(=O)NCC)[N+](=O)[O-]
【Isomers smiles】
CCCN(CCC)C(=O)CN\1C=C(S/C1=N/C(=O)NCC)[N+](=O)[O-]
【MOL File】
52121-06-9.mol
Chemical and Physical Properties
【Density】
1.31g/cm3
【Refractive Index】
1.599
【Computed Properties】
Molecular Weight:357.42852 [g/mol]
Molecular Formula:C14H23N5O4S
XLogP3-AA:2.1
H-Bond Donor:1
H-Bond Acceptor:5
Rotatable Bond Count:7
Tautomer Count:2
Exact Mass:357.147075
MonoIsotopic Mass:357.147075
Topological Polar Surface Area:136
Heavy Atom Count:24
Formal Charge:0
Complexity:538
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:1
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:4
Feature 3D Donor Count:2
Feature 3D Anion Count:1
Feature 3D Hydrophobe Count:2
Feature 3D Ring Count:1
Effective Rotor Count:11
Conformer Sampling RMSD:1
CID Conformer Count:58