3-(4-methylphenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)propanamide

C20H22N2O3S2 — CID 7519883

IUPAC3-(4-methylphenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)/N=c2\sc3ccc(C)c(C)c3n2C)cc1
InChIInChI=1S/C20H22N2O3S2/c1-13-5-8-16(9-6-13)27(24,25)12-11-18(23)21-20-22(4)19-15(3)14(2)7-10-17(19)26-20/h5-10H,11-12H2,1-4H3/b21-20-
InChIKeyOYLGEBROHPMDGZ-MRCUWXFGSA-N
MW402.54 g/mol
LogP3.46
Rot. Bonds4

About 3-(4-methylphenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)propanamide

3-(4-methylphenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)propanamide (PubChem CID 7519883) has the molecular formula C20H22N2O3S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)propanamide.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
PubChem CID7519883
Molecular FormulaC20H22N2O3S2
Molecular Weight402.54 g/mol
Exact Mass402.11
IUPAC Name3-(4-methylphenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)/N=c2\sc3ccc(C)c(C)c3n2C)cc1
InChIInChI=1S/C20H22N2O3S2/c1-13-5-8-16(9-6-13)27(24,25)12-11-18(23)21-20-22(4)19-15(3)14(2)7-10-17(19)26-20/h5-10H,11-12H2,1-4H3/b21-20-
InChIKeyOYLGEBROHPMDGZ-MRCUWXFGSA-N
XLogP3.46
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4-methylphenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)propanamide 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

3-(4-methylphenyl)sulfanyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 40951729
N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide
CID 7519885
N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide
CID 40951683
4-ethylsulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 7553228
N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
CID 41087476
N-(3-ethyl-4,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide
CID 7519891
3-(benzenesulfonyl)-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)propanamide
CID 7153851
N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41087357
ethyl 3,4-dimethyl-2-[3-(4-methylphenyl)sulfonylpropanoylimino]-1,3-thiazole-5-carboxylate
CID 7544102
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 25408131
N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
CID 41087472
4-(4-chlorophenyl)sulfonyl-N-(4,5-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25407651

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)propanamide?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)propanamide (CID 7519883) is 3-(4-methylphenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)propanamide.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)propanamide?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)propanamide is Cc1ccc(S(=O)(=O)CCC(=O)/N=c2\sc3ccc(C)c(C)c3n2C)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)propanamide?
The InChIKey is OYLGEBROHPMDGZ-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H22N2O3S2/c1-13-5-8-16(9-6-13)27(24,25)12-11-18(23)21-20-22(4)19-15(3)14(2)7-10-17(19)26-20/h5-10H,11-12H2,1-4H3/b21-20-.
What are the key properties of 3-(4-methylphenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)propanamide?
3-(4-methylphenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)propanamide has a molecular weight of 402.54 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)propanamide is sourced from PubChem (CID 7519883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).