N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide

C25H15N5O2S2 — CID 17274838

About N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide

N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 17274838) has the molecular formula C25H15N5O2S2 and a molecular weight of 481.56 g/mol. Its IUPAC name is N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
• PubChem CID: 17274838
• Molecular Formula: C25H15N5O2S2
• Molecular Weight: 481.56 g/mol
• Exact Mass: 481.07
• IUPAC Name: N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
• SMILES: O=C(NC(=S)Nc1ccc2oc(-c3cccc4ccccc34)nc2c1)c1ccc2nsnc2c1
• InChI: InChI=1S/C25H15N5O2S2/c31-23(15-8-10-19-20(12-15)30-34-29-19)28-25(33)26-16-9-11-22-21(13-16)27-24(32-22)18-7-3-5-14-4-1-2-6-17(14)18/h1-13H,(H2,26,28,31,33)
• InChIKey: PVJHQCFROCBOCX-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 92.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.56
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide?

The IUPAC name of N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide (CID 17274838) is N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide.

What is the SMILES notation for N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide?

The canonical SMILES for N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide is O=C(NC(=S)Nc1ccc2oc(-c3cccc4ccccc34)nc2c1)c1ccc2nsnc2c1.

What is the InChIKey of N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide?

The InChIKey is PVJHQCFROCBOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15N5O2S2/c31-23(15-8-10-19-20(12-15)30-34-29-19)28-25(33)26-16-9-11-22-21(13-16)27-24(32-22)18-7-3-5-14-4-1-2-6-17(14)18/h1-13H,(H2,26,28,31,33).

What are the key properties of N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide?

N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 481.56 g/mol, XLogP of 5.78, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 17274838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).