N-(5-chloro-2-hydroxyphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide

C19H14ClN3O3S2 — CID 71880908

About N-(5-chloro-2-hydroxyphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide

N-(5-chloro-2-hydroxyphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide (PubChem CID 71880908) has the molecular formula C19H14ClN3O3S2 and a molecular weight of 431.93 g/mol. Its IUPAC name is N-(5-chloro-2-hydroxyphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-hydroxyphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
• PubChem CID: 71880908
• Molecular Formula: C19H14ClN3O3S2
• Molecular Weight: 431.93 g/mol
• Exact Mass: 431.02
• IUPAC Name: N-(5-chloro-2-hydroxyphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
• SMILES: Cc1nnc(SCc2c(C(=O)Nc3cc(Cl)ccc3O)oc3ccccc23)s1
• InChI: InChI=1S/C19H14ClN3O3S2/c1-10-22-23-19(28-10)27-9-13-12-4-2-3-5-16(12)26-17(13)18(25)21-14-8-11(20)6-7-15(14)24/h2-8,24H,9H2,1H3,(H,21,25)
• InChIKey: FRUUQGQTHWEVGD-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 88.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.93
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(5-chloro-2-hydroxyphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide (CID 71880908) is N-(5-chloro-2-hydroxyphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide.

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

The canonical SMILES for N-(5-chloro-2-hydroxyphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide is Cc1nnc(SCc2c(C(=O)Nc3cc(Cl)ccc3O)oc3ccccc23)s1.

What is the InChIKey of N-(5-chloro-2-hydroxyphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?

The InChIKey is FRUUQGQTHWEVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O3S2/c1-10-22-23-19(28-10)27-9-13-12-4-2-3-5-16(12)26-17(13)18(25)21-14-8-11(20)6-7-15(14)24/h2-8,24H,9H2,1H3,(H,21,25).

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

N-(5-chloro-2-hydroxyphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide has a molecular weight of 431.93 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-hydroxyphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 71880908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).