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

C23H16Cl3N3O3S — CID 17314643

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

3,5-dichloro-N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide (PubChem CID 17314643) has the molecular formula C23H16Cl3N3O3S and a molecular weight of 520.83 g/mol. Its IUPAC name is 3,5-dichloro-N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: 3,5-dichloro-N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide
• PubChem CID: 17314643
• Molecular Formula: C23H16Cl3N3O3S
• Molecular Weight: 520.83 g/mol
• Exact Mass: 519.00
• IUPAC Name: 3,5-dichloro-N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide
• SMILES: COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(C)c(Cl)c3)nc2c1
• InChI: InChI=1S/C23H16Cl3N3O3S/c1-11-3-4-12(7-16(11)25)22-28-18-10-14(5-6-19(18)32-22)27-23(33)29-21(30)15-8-13(24)9-17(26)20(15)31-2/h3-10H,1-2H3,(H2,27,29,30,33)
• InChIKey: QSFBINTVNPCKGS-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.83
LogP ≤ 5	6.90
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 3,5-dichloro-N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide?

The IUPAC name of 3,5-dichloro-N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide (CID 17314643) is 3,5-dichloro-N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide.

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

The canonical SMILES for 3,5-dichloro-N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide is COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(C)c(Cl)c3)nc2c1.

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

The InChIKey is QSFBINTVNPCKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl3N3O3S/c1-11-3-4-12(7-16(11)25)22-28-18-10-14(5-6-19(18)32-22)27-23(33)29-21(30)15-8-13(24)9-17(26)20(15)31-2/h3-10H,1-2H3,(H2,27,29,30,33).

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

3,5-dichloro-N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide has a molecular weight of 520.83 g/mol, XLogP of 6.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 17314643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).