5-chloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide

C27H20ClN3O2S — CID 17113984

About 5-chloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide

5-chloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide (PubChem CID 17113984) has the molecular formula C27H20ClN3O2S and a molecular weight of 486.00 g/mol. Its IUPAC name is 5-chloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
• PubChem CID: 17113984
• Molecular Formula: C27H20ClN3O2S
• Molecular Weight: 486.00 g/mol
• Exact Mass: 485.10
• IUPAC Name: 5-chloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
• SMILES: Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4cccc5c(Cl)cccc45)c3)nc2c1
• InChI: InChI=1S/C27H20ClN3O2S/c1-15-12-16(2)24-23(13-15)30-26(33-24)17-6-3-7-18(14-17)29-27(34)31-25(32)21-10-4-9-20-19(21)8-5-11-22(20)28/h3-14H,1-2H3,(H2,29,31,32,34)
• InChIKey: CAVFJAWBRRRHLQ-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.00
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide?

The IUPAC name of 5-chloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide (CID 17113984) is 5-chloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide.

What is the SMILES notation for 5-chloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide?

The canonical SMILES for 5-chloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide is Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4cccc5c(Cl)cccc45)c3)nc2c1.

What is the InChIKey of 5-chloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide?

The InChIKey is CAVFJAWBRRRHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN3O2S/c1-15-12-16(2)24-23(13-15)30-26(33-24)17-6-3-7-18(14-17)29-27(34)31-25(32)21-10-4-9-20-19(21)8-5-11-22(20)28/h3-14H,1-2H3,(H2,29,31,32,34).

What are the key properties of 5-chloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide?

5-chloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide has a molecular weight of 486.00 g/mol, XLogP of 7.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 17113984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).