N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide

C20H19N3OS3 — CID 41125981

About N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide

N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide (PubChem CID 41125981) has the molecular formula C20H19N3OS3 and a molecular weight of 413.59 g/mol. Its IUPAC name is N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide
• PubChem CID: 41125981
• Molecular Formula: C20H19N3OS3
• Molecular Weight: 413.59 g/mol
• Exact Mass: 413.07
• IUPAC Name: N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide
• SMILES: CSCCn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2c(C)cc(C)cc21
• InChI: InChI=1S/C20H19N3OS3/c1-12-8-13(2)18-16(9-12)23(6-7-25-3)20(27-18)22-19(24)14-4-5-15-17(10-14)26-11-21-15/h4-5,8-11H,6-7H2,1-3H3/b22-20-
• InChIKey: CQVJWGPCJPDYBY-XDOYNYLZSA-N
• XLogP: 5.03
• TPSA: 47.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.59
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide?

The IUPAC name of N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide (CID 41125981) is N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide.

What is the SMILES notation for N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide?

The canonical SMILES for N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide is CSCCn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2c(C)cc(C)cc21.

What is the InChIKey of N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide?

The InChIKey is CQVJWGPCJPDYBY-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H19N3OS3/c1-12-8-13(2)18-16(9-12)23(6-7-25-3)20(27-18)22-19(24)14-4-5-15-17(10-14)26-11-21-15/h4-5,8-11H,6-7H2,1-3H3/b22-20-.

What are the key properties of N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide?

N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide has a molecular weight of 413.59 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 41125981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).