2,5-dichloro-N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]benzamide

C21H12Cl3N3O3S — CID 135775787

About 2,5-dichloro-N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]benzamide

2,5-dichloro-N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]benzamide (PubChem CID 135775787) has the molecular formula C21H12Cl3N3O3S and a molecular weight of 492.77 g/mol. Its IUPAC name is 2,5-dichloro-N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 2,5-dichloro-N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]benzamide
• PubChem CID: 135775787
• Molecular Formula: C21H12Cl3N3O3S
• Molecular Weight: 492.77 g/mol
• Exact Mass: 490.97
• IUPAC Name: 2,5-dichloro-N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]benzamide
• SMILES: O=C(NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)c(O)c1)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C21H12Cl3N3O3S/c22-10-1-5-15(24)14(7-10)19(29)27-21(31)25-12-3-4-13(17(28)9-12)20-26-16-8-11(23)2-6-18(16)30-20/h1-9,28H,(H2,25,27,29,31)
• InChIKey: GFQNJAPXUCIJBL-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 87.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.77
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
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 2,5-dichloro-N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]benzamide?

The IUPAC name of 2,5-dichloro-N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]benzamide (CID 135775787) is 2,5-dichloro-N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]benzamide.

What is the SMILES notation for 2,5-dichloro-N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]benzamide?

The canonical SMILES for 2,5-dichloro-N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)c(O)c1)c1cc(Cl)ccc1Cl.

What is the InChIKey of 2,5-dichloro-N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]benzamide?

The InChIKey is GFQNJAPXUCIJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl3N3O3S/c22-10-1-5-15(24)14(7-10)19(29)27-21(31)25-12-3-4-13(17(28)9-12)20-26-16-8-11(23)2-6-18(16)30-20/h1-9,28H,(H2,25,27,29,31).

What are the key properties of 2,5-dichloro-N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]benzamide?

2,5-dichloro-N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]benzamide has a molecular weight of 492.77 g/mol, XLogP of 6.29, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]benzamide is sourced from PubChem (CID 135775787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).