2,5-dichloro-N-(4,6-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide

C13H6Cl4N2OS2 — CID 4517411

About 2,5-dichloro-N-(4,6-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide

2,5-dichloro-N-(4,6-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide (PubChem CID 4517411) has the molecular formula C13H6Cl4N2OS2 and a molecular weight of 412.15 g/mol. Its IUPAC name is 2,5-dichloro-N-(4,6-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2,5-dichloro-N-(4,6-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide
• PubChem CID: 4517411
• Molecular Formula: C13H6Cl4N2OS2
• Molecular Weight: 412.15 g/mol
• Exact Mass: 409.87
• IUPAC Name: 2,5-dichloro-N-(4,6-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide
• SMILES: Cn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(Cl)cc(Cl)c21
• InChI: InChI=1S/C13H6Cl4N2OS2/c1-19-10-7(15)2-5(14)3-8(10)21-13(19)18-12(20)6-4-9(16)22-11(6)17/h2-4H,1H3/b18-13-
• InChIKey: NXEWBTDUFQTDGX-AQTBWJFISA-N
• XLogP: 5.66
• TPSA: 34.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.15
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(4,6-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide?

The IUPAC name of 2,5-dichloro-N-(4,6-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide (CID 4517411) is 2,5-dichloro-N-(4,6-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide.

What is the SMILES notation for 2,5-dichloro-N-(4,6-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide?

The canonical SMILES for 2,5-dichloro-N-(4,6-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide is Cn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(Cl)cc(Cl)c21.

What is the InChIKey of 2,5-dichloro-N-(4,6-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide?

The InChIKey is NXEWBTDUFQTDGX-AQTBWJFISA-N. The full InChI is InChI=1S/C13H6Cl4N2OS2/c1-19-10-7(15)2-5(14)3-8(10)21-13(19)18-12(20)6-4-9(16)22-11(6)17/h2-4H,1H3/b18-13-.

What are the key properties of 2,5-dichloro-N-(4,6-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide?

2,5-dichloro-N-(4,6-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide has a molecular weight of 412.15 g/mol, XLogP of 5.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-(4,6-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide is sourced from PubChem (CID 4517411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).