N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[(4-methylphenyl)sulfonylamino]benzamide

C24H18ClN3O3S2 — CID 40886087

IUPACN-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[(4-methylphenyl)sulfonylamino]benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)sc2cccc(Cl)c21
InChIInChI=1S/C24H18ClN3O3S2/c1-3-15-28-22-19(25)8-6-10-21(22)32-24(28)26-23(29)18-7-4-5-9-20(18)27-33(30,31)17-13-11-16(2)12-14-17/h1,4-14,27H,15H2,2H3/b26-24-
InChIKeySHRCSGJNOFBANT-LCUIJRPUSA-N
MW496.01 g/mol
LogP4.84
Rot. Bonds5

About N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[(4-methylphenyl)sulfonylamino]benzamide

N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 40886087) has the molecular formula C24H18ClN3O3S2 and a molecular weight of 496.01 g/mol. Its IUPAC name is N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[(4-methylphenyl)sulfonylamino]benzamide
PubChem CID40886087
Molecular FormulaC24H18ClN3O3S2
Molecular Weight496.01 g/mol
Exact Mass495.05
IUPAC NameN-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[(4-methylphenyl)sulfonylamino]benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)sc2cccc(Cl)c21
InChIInChI=1S/C24H18ClN3O3S2/c1-3-15-28-22-19(25)8-6-10-21(22)32-24(28)26-23(29)18-7-4-5-9-20(18)27-33(30,31)17-13-11-16(2)12-14-17/h1,4-14,27H,15H2,2H3/b26-24-
InChIKeySHRCSGJNOFBANT-LCUIJRPUSA-N
XLogP4.84
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[(4-methylphenyl)sulfonylamino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[4,5-dichloro-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43942200
methyl 2-[5-chloro-4-methyl-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43942198
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 40886670
2,5-dichloro-N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946182
N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121044109
methyl 4-[(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 2151398
2-chloro-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4187487
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 40962585
N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 41004542
N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 4671212
2,5-dimethyl-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40886274
N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide
CID 40885698

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[(4-methylphenyl)sulfonylamino]benzamide?
The IUPAC name of N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[(4-methylphenyl)sulfonylamino]benzamide (CID 40886087) is N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[(4-methylphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[(4-methylphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[(4-methylphenyl)sulfonylamino]benzamide is C#CCn1/c(=N/C(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)sc2cccc(Cl)c21.
What is the InChIKey of N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[(4-methylphenyl)sulfonylamino]benzamide?
The InChIKey is SHRCSGJNOFBANT-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H18ClN3O3S2/c1-3-15-28-22-19(25)8-6-10-21(22)32-24(28)26-23(29)18-7-4-5-9-20(18)27-33(30,31)17-13-11-16(2)12-14-17/h1,4-14,27H,15H2,2H3/b26-24-.
What are the key properties of N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[(4-methylphenyl)sulfonylamino]benzamide?
N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 496.01 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 40886087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).