N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide

C20H13ClN2O4S — CID 16547031

About N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide

N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 16547031) has the molecular formula C20H13ClN2O4S and a molecular weight of 412.85 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide
• PubChem CID: 16547031
• Molecular Formula: C20H13ClN2O4S
• Molecular Weight: 412.85 g/mol
• Exact Mass: 412.03
• IUPAC Name: N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide
• SMILES: Cc1c(C(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)oc2c(Cl)cccc12
• InChI: InChI=1S/C20H13ClN2O4S/c1-10-12-3-2-4-13(21)18(12)27-17(10)19(24)23-20-22-14(8-28-20)11-5-6-15-16(7-11)26-9-25-15/h2-8H,9H2,1H3,(H,22,23,24)
• InChIKey: JDKUHOQLONOYBH-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 73.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.85
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide?

The IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide (CID 16547031) is N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)oc2c(Cl)cccc12.

What is the InChIKey of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide?

The InChIKey is JDKUHOQLONOYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O4S/c1-10-12-3-2-4-13(21)18(12)27-17(10)19(24)23-20-22-14(8-28-20)11-5-6-15-16(7-11)26-9-25-15/h2-8H,9H2,1H3,(H,22,23,24).

What are the key properties of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide?

N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 412.85 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 16547031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).