N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-chlorophenyl)sulfanylacetamide

C22H14BrCl2N3O2S2 — CID 23762892

About N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-chlorophenyl)sulfanylacetamide

N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-chlorophenyl)sulfanylacetamide (PubChem CID 23762892) has the molecular formula C22H14BrCl2N3O2S2 and a molecular weight of 567.32 g/mol. Its IUPAC name is N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-chlorophenyl)sulfanylacetamide.

Molecular Properties

• Compound Name: N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-chlorophenyl)sulfanylacetamide
• PubChem CID: 23762892
• Molecular Formula: C22H14BrCl2N3O2S2
• Molecular Weight: 567.32 g/mol
• Exact Mass: 564.91
• IUPAC Name: N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-chlorophenyl)sulfanylacetamide
• SMILES: O=C(CSc1ccc(Cl)cc1)NC(=S)Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1
• InChI: InChI=1S/C22H14BrCl2N3O2S2/c23-12-1-7-17(25)16(9-12)21-27-18-10-14(4-8-19(18)30-21)26-22(31)28-20(29)11-32-15-5-2-13(24)3-6-15/h1-10H,11H2,(H2,26,28,29,31)
• InChIKey: RYCQMYRDLOFXPN-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.32
LogP ≤ 5	7.17
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-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-chlorophenyl)sulfanylacetamide?

The IUPAC name of N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-chlorophenyl)sulfanylacetamide (CID 23762892) is N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-chlorophenyl)sulfanylacetamide.

What is the SMILES notation for N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-chlorophenyl)sulfanylacetamide?

The canonical SMILES for N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-chlorophenyl)sulfanylacetamide is O=C(CSc1ccc(Cl)cc1)NC(=S)Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1.

What is the InChIKey of N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-chlorophenyl)sulfanylacetamide?

The InChIKey is RYCQMYRDLOFXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrCl2N3O2S2/c23-12-1-7-17(25)16(9-12)21-27-18-10-14(4-8-19(18)30-21)26-22(31)28-20(29)11-32-15-5-2-13(24)3-6-15/h1-10H,11H2,(H2,26,28,29,31).

What are the key properties of N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-chlorophenyl)sulfanylacetamide?

N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-chlorophenyl)sulfanylacetamide has a molecular weight of 567.32 g/mol, XLogP of 7.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-chlorophenyl)sulfanylacetamide is sourced from PubChem (CID 23762892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).