N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide

C24H16ClN3O3S — CID 2172889

About N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide

N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 2172889) has the molecular formula C24H16ClN3O3S and a molecular weight of 461.93 g/mol. Its IUPAC name is N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide
• PubChem CID: 2172889
• Molecular Formula: C24H16ClN3O3S
• Molecular Weight: 461.93 g/mol
• Exact Mass: 461.06
• IUPAC Name: N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide
• SMILES: Cc1c(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)oc2ccccc12
• InChI: InChI=1S/C24H16ClN3O3S/c1-13-17-4-2-3-5-19(17)30-21(13)22(29)28-24(32)26-16-9-6-14(7-10-16)23-27-18-12-15(25)8-11-20(18)31-23/h2-12H,1H3,(H2,26,28,29,32)
• InChIKey: GXHCGJUNYRWBLW-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 80.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.93
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide (CID 2172889) is N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide.

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

The canonical SMILES for N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)oc2ccccc12.

What is the InChIKey of N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide?

The InChIKey is GXHCGJUNYRWBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN3O3S/c1-13-17-4-2-3-5-19(17)30-21(13)22(29)28-24(32)26-16-9-6-14(7-10-16)23-27-18-12-15(25)8-11-20(18)31-23/h2-12H,1H3,(H2,26,28,29,32).

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

N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 461.93 g/mol, XLogP of 6.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 2172889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).