5-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide

C26H18ClN3O3S — CID 4666870

About 5-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide

5-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide (PubChem CID 4666870) has the molecular formula C26H18ClN3O3S and a molecular weight of 487.97 g/mol. Its IUPAC name is 5-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
• PubChem CID: 4666870
• Molecular Formula: C26H18ClN3O3S
• Molecular Weight: 487.97 g/mol
• Exact Mass: 487.08
• IUPAC Name: 5-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
• SMILES: COc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc5c(Cl)cccc45)cc3)nc2c1
• InChI: InChI=1S/C26H18ClN3O3S/c1-32-17-12-13-23-22(14-17)29-25(33-23)15-8-10-16(11-9-15)28-26(34)30-24(31)20-6-2-5-19-18(20)4-3-7-21(19)27/h2-14H,1H3,(H2,28,30,31,34)
• InChIKey: ODMXNNAPEFRFNG-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.97
LogP ≤ 5	6.44
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 5-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide?

The IUPAC name of 5-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide (CID 4666870) is 5-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide.

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

The canonical SMILES for 5-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide is COc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc5c(Cl)cccc45)cc3)nc2c1.

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

The InChIKey is ODMXNNAPEFRFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN3O3S/c1-32-17-12-13-23-22(14-17)29-25(33-23)15-8-10-16(11-9-15)28-26(34)30-24(31)20-6-2-5-19-18(20)4-3-7-21(19)27/h2-14H,1H3,(H2,28,30,31,34).

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

5-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide has a molecular weight of 487.97 g/mol, XLogP of 6.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 4666870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).