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

C23H18ClN3O4S — CID 135718121

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

N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-methoxy-3-methylbenzamide (PubChem CID 135718121) has the molecular formula C23H18ClN3O4S and a molecular weight of 467.93 g/mol. Its IUPAC name is N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-methoxy-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
• PubChem CID: 135718121
• Molecular Formula: C23H18ClN3O4S
• Molecular Weight: 467.93 g/mol
• Exact Mass: 467.07
• IUPAC Name: N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
• SMILES: COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(O)c(-c2nc3cc(Cl)ccc3o2)c1
• InChI: InChI=1S/C23H18ClN3O4S/c1-12-4-3-5-15(20(12)30-2)21(29)27-23(32)25-14-7-8-18(28)16(11-14)22-26-17-10-13(24)6-9-19(17)31-22/h3-11,28H,1-2H3,(H2,25,27,29,32)
• InChIKey: AOTSIWAPCADLHZ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 96.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.93
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-methoxy-3-methylbenzamide?

The IUPAC name of N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-methoxy-3-methylbenzamide (CID 135718121) is N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-methoxy-3-methylbenzamide.

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

The canonical SMILES for N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-methoxy-3-methylbenzamide is COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(O)c(-c2nc3cc(Cl)ccc3o2)c1.

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

The InChIKey is AOTSIWAPCADLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O4S/c1-12-4-3-5-15(20(12)30-2)21(29)27-23(32)25-14-7-8-18(28)16(11-14)22-26-17-10-13(24)6-9-19(17)31-22/h3-11,28H,1-2H3,(H2,25,27,29,32).

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

N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-methoxy-3-methylbenzamide has a molecular weight of 467.93 g/mol, XLogP of 5.30, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-methoxy-3-methylbenzamide is sourced from PubChem (CID 135718121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).