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

C22H15Cl2N3O3S — CID 135718120

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

3-chloro-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-methylbenzamide (PubChem CID 135718120) has the molecular formula C22H15Cl2N3O3S and a molecular weight of 472.35 g/mol. Its IUPAC name is 3-chloro-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-methylbenzamide
• PubChem CID: 135718120
• Molecular Formula: C22H15Cl2N3O3S
• Molecular Weight: 472.35 g/mol
• Exact Mass: 471.02
• IUPAC Name: 3-chloro-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(Cl)ccc4o3)c2)cc1Cl
• InChI: InChI=1S/C22H15Cl2N3O3S/c1-11-2-3-12(8-16(11)24)20(29)27-22(31)25-14-5-6-18(28)15(10-14)21-26-17-9-13(23)4-7-19(17)30-21/h2-10,28H,1H3,(H2,25,27,29,31)
• InChIKey: ZVHJTZUNQCAPLE-UHFFFAOYSA-N
• XLogP: 5.94
• 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	472.35
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 3-chloro-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-methylbenzamide (CID 135718120) is 3-chloro-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-methylbenzamide.

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

The canonical SMILES for 3-chloro-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(Cl)ccc4o3)c2)cc1Cl.

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

The InChIKey is ZVHJTZUNQCAPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N3O3S/c1-11-2-3-12(8-16(11)24)20(29)27-22(31)25-14-5-6-18(28)15(10-14)21-26-17-9-13(23)4-7-19(17)30-21/h2-10,28H,1H3,(H2,25,27,29,31).

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

3-chloro-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-methylbenzamide has a molecular weight of 472.35 g/mol, XLogP of 5.94, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 135718120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).