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

C27H19Cl2N3O2S — CID 17315170

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

5-chloro-N-[[2-chloro-5-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide (PubChem CID 17315170) has the molecular formula C27H19Cl2N3O2S and a molecular weight of 520.44 g/mol. Its IUPAC name is 5-chloro-N-[[2-chloro-5-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[[2-chloro-5-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
• PubChem CID: 17315170
• Molecular Formula: C27H19Cl2N3O2S
• Molecular Weight: 520.44 g/mol
• Exact Mass: 519.06
• IUPAC Name: 5-chloro-N-[[2-chloro-5-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
• SMILES: CCc1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4cccc5c(Cl)cccc45)c3)nc2c1
• InChI: InChI=1S/C27H19Cl2N3O2S/c1-2-15-9-12-24-23(13-15)30-26(34-24)16-10-11-21(29)22(14-16)31-27(35)32-25(33)19-7-3-6-18-17(19)5-4-8-20(18)28/h3-14H,2H2,1H3,(H2,31,32,33,35)
• InChIKey: NCGWNWCPCVPIGR-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.44
LogP ≤ 5	7.64
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-[[2-chloro-5-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide?

The IUPAC name of 5-chloro-N-[[2-chloro-5-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide (CID 17315170) is 5-chloro-N-[[2-chloro-5-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide.

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

The canonical SMILES for 5-chloro-N-[[2-chloro-5-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide is CCc1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4cccc5c(Cl)cccc45)c3)nc2c1.

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

The InChIKey is NCGWNWCPCVPIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2N3O2S/c1-2-15-9-12-24-23(13-15)30-26(34-24)16-10-11-21(29)22(14-16)31-27(35)32-25(33)19-7-3-6-18-17(19)5-4-8-20(18)28/h3-14H,2H2,1H3,(H2,31,32,33,35).

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

5-chloro-N-[[2-chloro-5-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide has a molecular weight of 520.44 g/mol, XLogP of 7.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[[2-chloro-5-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 17315170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).