4-chloro-N-[2-[(2,4-dimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]benzamide

C23H19ClN2OS2 — CID 3475709

IUPAC4-chloro-N-[2-[(2,4-dimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]benzamide
SMILESCc1ccc(CSc2nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3s2)c(C)c1
InChIInChI=1S/C23H19ClN2OS2/c1-14-3-4-17(15(2)11-14)13-28-23-26-20-10-9-19(12-21(20)29-23)25-22(27)16-5-7-18(24)8-6-16/h3-12H,13H2,1-2H3,(H,25,27)
InChIKeyVSJCDBAKQCCPDY-UHFFFAOYSA-N
MW439.01 g/mol
LogP7.11
Rot. Bonds5

About 4-chloro-N-[2-[(2,4-dimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]benzamide

4-chloro-N-[2-[(2,4-dimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]benzamide (PubChem CID 3475709) has the molecular formula C23H19ClN2OS2 and a molecular weight of 439.01 g/mol. Its IUPAC name is 4-chloro-N-[2-[(2,4-dimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[(2,4-dimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]benzamide
PubChem CID3475709
Molecular FormulaC23H19ClN2OS2
Molecular Weight439.01 g/mol
Exact Mass438.06
IUPAC Name4-chloro-N-[2-[(2,4-dimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]benzamide
SMILESCc1ccc(CSc2nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3s2)c(C)c1
InChIInChI=1S/C23H19ClN2OS2/c1-14-3-4-17(15(2)11-14)13-28-23-26-20-10-9-19(12-21(20)29-23)25-22(27)16-5-7-18(24)8-6-16/h3-12H,13H2,1-2H3,(H,25,27)
InChIKeyVSJCDBAKQCCPDY-UHFFFAOYSA-N
XLogP7.11
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.01
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-chloro-N-[2-[(2,4-dimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]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

N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-4-methylbenzamide
CID 937848
4-chloro-N-[2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264001
N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-fluorobenzamide
CID 980153
4-chloro-N-[2-[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23772022
3,5-dichloro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 43952428
N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 23613262
N-[2-[2-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-methylbenzamide
CID 23914196
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 959118
4-chloro-N-[2-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 4290573
3-chloro-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 3772379
N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 937136
4-methyl-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264006

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[(2,4-dimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]benzamide?
The IUPAC name of 4-chloro-N-[2-[(2,4-dimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]benzamide (CID 3475709) is 4-chloro-N-[2-[(2,4-dimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[(2,4-dimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[(2,4-dimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]benzamide is Cc1ccc(CSc2nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3s2)c(C)c1.
What is the InChIKey of 4-chloro-N-[2-[(2,4-dimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]benzamide?
The InChIKey is VSJCDBAKQCCPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2OS2/c1-14-3-4-17(15(2)11-14)13-28-23-26-20-10-9-19(12-21(20)29-23)25-22(27)16-5-7-18(24)8-6-16/h3-12H,13H2,1-2H3,(H,25,27).
What are the key properties of 4-chloro-N-[2-[(2,4-dimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]benzamide?
4-chloro-N-[2-[(2,4-dimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 439.01 g/mol, XLogP of 7.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[(2,4-dimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 3475709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).