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

C26H18ClN3O3S — CID 2175786

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

N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-1-carboxamide (PubChem CID 2175786) has the molecular formula C26H18ClN3O3S and a molecular weight of 487.97 g/mol. Its IUPAC name is N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-1-carboxamide
• PubChem CID: 2175786
• Molecular Formula: C26H18ClN3O3S
• Molecular Weight: 487.97 g/mol
• Exact Mass: 487.08
• IUPAC Name: N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-1-carboxamide
• SMILES: COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc5ccccc45)ccc3o2)cc1Cl
• InChI: InChI=1S/C26H18ClN3O3S/c1-32-22-11-9-16(13-20(22)27)25-29-21-14-17(10-12-23(21)33-25)28-26(34)30-24(31)19-8-4-6-15-5-2-3-7-18(15)19/h2-14H,1H3,(H2,28,30,31,34)
• InChIKey: DBEZJMRRHNBKHF-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 N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-1-carboxamide?

The IUPAC name of N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-1-carboxamide (CID 2175786) is N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-1-carboxamide.

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

The canonical SMILES for N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-1-carboxamide is COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc5ccccc45)ccc3o2)cc1Cl.

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

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

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

N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]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 N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 2175786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).