N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-7-methoxy-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide

C24H18ClN3O4S — CID 40889801

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-7-methoxy-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-7-methoxy-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 40889801) has the molecular formula C24H18ClN3O4S and a molecular weight of 479.95 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-7-methoxy-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-7-methoxy-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
• PubChem CID: 40889801
• Molecular Formula: C24H18ClN3O4S
• Molecular Weight: 479.95 g/mol
• Exact Mass: 479.07
• IUPAC Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-7-methoxy-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
• SMILES: COc1ccc(Cl)c2sc(N(Cc3ccncc3)C(=O)c3cc4cccc(OC)c4o3)nc12
• InChI: InChI=1S/C24H18ClN3O4S/c1-30-17-7-6-16(25)22-20(17)27-24(33-22)28(13-14-8-10-26-11-9-14)23(29)19-12-15-4-3-5-18(31-2)21(15)32-19/h3-12H,13H2,1-2H3
• InChIKey: ZVGVBJCDFHNBPG-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 77.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.95
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-7-methoxy-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide?

The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-7-methoxy-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide (CID 40889801) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-7-methoxy-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-7-methoxy-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide?

The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-7-methoxy-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide is COc1ccc(Cl)c2sc(N(Cc3ccncc3)C(=O)c3cc4cccc(OC)c4o3)nc12.

What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-7-methoxy-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide?

The InChIKey is ZVGVBJCDFHNBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O4S/c1-30-17-7-6-16(25)22-20(17)27-24(33-22)28(13-14-8-10-26-11-9-14)23(29)19-12-15-4-3-5-18(31-2)21(15)32-19/h3-12H,13H2,1-2H3.

What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-7-methoxy-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide?

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-7-methoxy-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 479.95 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-7-methoxy-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 40889801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).