N-(4-{[(2E)-2-(1-thiophen-2-ylethylidene)hydrazino]sulfonyl}phenyl)acetamide(CAS No. 5460-19-5)

Details:

【Name】
N-(4-{[(2E)-2-(1-thiophen-2-ylethylidene)hydrazino]sulfonyl}phenyl)acetamide
【Iupac name】
N-[4-[[(E)-1-thiophen-2-ylethylideneamino]sulfamoyl]phenyl]acetamide
【CAS Registry number】
5460-19-5
【Synonyms】
benzenesulfonic acid, 4-(acetylamino)-, 2-[(1E)-1-(2-thienyl)ethylidene]hydrazide
N-[4-({(2E)-2-[1-(2-Thienyl)ethylidene]hydrazino}sulfonyl)phenyl]acetamide
【Molecular Formula】
C14H15N3O3S2 (Products with the same molecular formula)
【Molecular Weight】
337.4172
【Inchi】
InChI=1/C14H15N3O3S2/c1-10(14-4-3-9-21-14)16-17-22(19,20)13-7-5-12(6-8-13)15-11(2)18/h3-9,17H,1-2H3,(H,15,18)/b16-10+
【Canonical SMILES】
CC(=NNS(=O)(=O)C1=CC=C(C=C1)NC(=O)C)C2=CC=CS2
【Isomers smiles】
C/C(=N\NS(=O)(=O)C1=CC=C(C=C1)NC(=O)C)/C2=CC=CS2
【MOL File】
5460-19-5.mol
Chemical and Physical Properties
【Density】
1.37g/cm3
【Boiling Point】
°Cat760mmHg
【Refractive Index】
1.646
【Flash Point】
°C
【Computed Properties】
Molecular Weight:337.4172 [g/mol]
Molecular Formula:C14H15N3O3S2
XLogP3-AA:1.9
H-Bond Donor:2
H-Bond Acceptor:6
Rotatable Bond Count:5
Tautomer Count:3
Exact Mass:337.055483
MonoIsotopic Mass:337.055483
Topological Polar Surface Area:124
Heavy Atom Count:22
Formal Charge:0
Complexity:520
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 Ring Count:2
Effective Rotor Count:6
Conformer Sampling RMSD:0.8
CID Conformer Count:64