N-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide

C23H17ClIN3O4S — CID 43914063

About N-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide

N-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide (PubChem CID 43914063) has the molecular formula C23H17ClIN3O4S and a molecular weight of 593.83 g/mol. Its IUPAC name is N-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide
• PubChem CID: 43914063
• Molecular Formula: C23H17ClIN3O4S
• Molecular Weight: 593.83 g/mol
• Exact Mass: 592.97
• IUPAC Name: N-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide
• SMILES: COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc3oc(-c4cc(I)ccc4Cl)nc3c2)c1
• InChI: InChI=1S/C23H17ClIN3O4S/c1-30-15-7-12(8-16(11-15)31-2)21(29)28-23(33)26-14-4-6-20-19(10-14)27-22(32-20)17-9-13(25)3-5-18(17)24/h3-11H,1-2H3,(H2,26,28,29,33)
• InChIKey: XGQWMWRPGCVOAF-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 85.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.83
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide?

The IUPAC name of N-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide (CID 43914063) is N-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide.

What is the SMILES notation for N-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide?

The canonical SMILES for N-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc3oc(-c4cc(I)ccc4Cl)nc3c2)c1.

What is the InChIKey of N-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide?

The InChIKey is XGQWMWRPGCVOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClIN3O4S/c1-30-15-7-12(8-16(11-15)31-2)21(29)28-23(33)26-14-4-6-20-19(10-14)27-22(32-20)17-9-13(25)3-5-18(17)24/h3-11H,1-2H3,(H2,26,28,29,33).

What are the key properties of N-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide?

N-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide has a molecular weight of 593.83 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 43914063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).