3-(4-chlorophenyl)sulfanyl-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]propanamide

C21H23ClN2OS3 — CID 30680578

About 3-(4-chlorophenyl)sulfanyl-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]propanamide

3-(4-chlorophenyl)sulfanyl-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]propanamide (PubChem CID 30680578) has the molecular formula C21H23ClN2OS3 and a molecular weight of 451.08 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]propanamide.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)sulfanyl-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]propanamide
• PubChem CID: 30680578
• Molecular Formula: C21H23ClN2OS3
• Molecular Weight: 451.08 g/mol
• Exact Mass: 450.07
• IUPAC Name: 3-(4-chlorophenyl)sulfanyl-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]propanamide
• SMILES: CSCCn1/c(=N/C(=O)CCSc2ccc(Cl)cc2)sc2c(C)cc(C)cc21
• InChI: InChI=1S/C21H23ClN2OS3/c1-14-12-15(2)20-18(13-14)24(9-11-26-3)21(28-20)23-19(25)8-10-27-17-6-4-16(22)5-7-17/h4-7,12-13H,8-11H2,1-3H3/b23-21-
• InChIKey: FELUQJSUESZKPX-LNVKXUELSA-N
• XLogP: 5.95
• TPSA: 34.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.08
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]propanamide?

The IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]propanamide (CID 30680578) is 3-(4-chlorophenyl)sulfanyl-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]propanamide.

What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]propanamide?

The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]propanamide is CSCCn1/c(=N/C(=O)CCSc2ccc(Cl)cc2)sc2c(C)cc(C)cc21.

What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]propanamide?

The InChIKey is FELUQJSUESZKPX-LNVKXUELSA-N. The full InChI is InChI=1S/C21H23ClN2OS3/c1-14-12-15(2)20-18(13-14)24(9-11-26-3)21(28-20)23-19(25)8-10-27-17-6-4-16(22)5-7-17/h4-7,12-13H,8-11H2,1-3H3/b23-21-.

What are the key properties of 3-(4-chlorophenyl)sulfanyl-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]propanamide?

3-(4-chlorophenyl)sulfanyl-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]propanamide has a molecular weight of 451.08 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)sulfanyl-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]propanamide is sourced from PubChem (CID 30680578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).