N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-pyrrol-1-ylpropyl)furan-3-carboxamide

C20H18ClN3O2S — CID 167540387

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-pyrrol-1-ylpropyl)furan-3-carboxamide

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-pyrrol-1-ylpropyl)furan-3-carboxamide (PubChem CID 167540387) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-pyrrol-1-ylpropyl)furan-3-carboxamide.

Molecular Properties

• Compound Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-pyrrol-1-ylpropyl)furan-3-carboxamide
• PubChem CID: 167540387
• Molecular Formula: C20H18ClN3O2S
• Molecular Weight: 399.90 g/mol
• Exact Mass: 399.08
• IUPAC Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-pyrrol-1-ylpropyl)furan-3-carboxamide
• SMILES: Cc1cc(Cl)cc2sc(N(CCCn3cccc3)C(=O)c3ccoc3)nc12
• InChI: InChI=1S/C20H18ClN3O2S/c1-14-11-16(21)12-17-18(14)22-20(27-17)24(19(25)15-5-10-26-13-15)9-4-8-23-6-2-3-7-23/h2-3,5-7,10-13H,4,8-9H2,1H3
• InChIKey: GLMDYAQXRFEHIF-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 51.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.90
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-pyrrol-1-ylpropyl)furan-3-carboxamide?

The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-pyrrol-1-ylpropyl)furan-3-carboxamide (CID 167540387) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-pyrrol-1-ylpropyl)furan-3-carboxamide.

What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-pyrrol-1-ylpropyl)furan-3-carboxamide?

The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-pyrrol-1-ylpropyl)furan-3-carboxamide is Cc1cc(Cl)cc2sc(N(CCCn3cccc3)C(=O)c3ccoc3)nc12.

What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-pyrrol-1-ylpropyl)furan-3-carboxamide?

The InChIKey is GLMDYAQXRFEHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c1-14-11-16(21)12-17-18(14)22-20(27-17)24(19(25)15-5-10-26-13-15)9-4-8-23-6-2-3-7-23/h2-3,5-7,10-13H,4,8-9H2,1H3.

What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-pyrrol-1-ylpropyl)furan-3-carboxamide?

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-pyrrol-1-ylpropyl)furan-3-carboxamide has a molecular weight of 399.90 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-pyrrol-1-ylpropyl)furan-3-carboxamide is sourced from PubChem (CID 167540387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).