N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide

C23H17Cl2N3O3S — CID 5120438

About N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide

N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide (PubChem CID 5120438) has the molecular formula C23H17Cl2N3O3S and a molecular weight of 486.38 g/mol. Its IUPAC name is N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
• PubChem CID: 5120438
• Molecular Formula: C23H17Cl2N3O3S
• Molecular Weight: 486.38 g/mol
• Exact Mass: 485.04
• IUPAC Name: N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
• SMILES: COc1c(C)cccc1C(=O)NC(=S)Nc1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1
• InChI: InChI=1S/C23H17Cl2N3O3S/c1-12-5-3-7-15(20(12)30-2)21(29)28-23(32)26-13-9-10-18-17(11-13)27-22(31-18)14-6-4-8-16(24)19(14)25/h3-11H,1-2H3,(H2,26,28,29,32)
• InChIKey: SAAYRTZNQNGRRY-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.38
LogP ≤ 5	6.25
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-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide?

The IUPAC name of N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide (CID 5120438) is N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide.

What is the SMILES notation for N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide?

The canonical SMILES for N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide is COc1c(C)cccc1C(=O)NC(=S)Nc1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1.

What is the InChIKey of N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide?

The InChIKey is SAAYRTZNQNGRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O3S/c1-12-5-3-7-15(20(12)30-2)21(29)28-23(32)26-13-9-10-18-17(11-13)27-22(31-18)14-6-4-8-16(24)19(14)25/h3-11H,1-2H3,(H2,26,28,29,32).

What are the key properties of N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide?

N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide has a molecular weight of 486.38 g/mol, XLogP of 6.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide is sourced from PubChem (CID 5120438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).