N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide

C26H14ClF4N3O3S — CID 17316619

About N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide

N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide (PubChem CID 17316619) has the molecular formula C26H14ClF4N3O3S and a molecular weight of 559.93 g/mol. Its IUPAC name is N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
• PubChem CID: 17316619
• Molecular Formula: C26H14ClF4N3O3S
• Molecular Weight: 559.93 g/mol
• Exact Mass: 559.04
• IUPAC Name: N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
• SMILES: COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c(F)c1F
• InChI: InChI=1S/C26H14ClF4N3O3S/c1-36-23-21(30)19(28)18(20(29)22(23)31)24(35)34-26(38)32-11-8-9-17-16(10-11)33-25(37-17)14-6-2-5-13-12(14)4-3-7-15(13)27/h2-10H,1H3,(H2,32,34,35,38)
• InChIKey: IJFUPGXICIAJCW-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.93
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?

The IUPAC name of N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide (CID 17316619) is N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide.

What is the SMILES notation for N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?

The canonical SMILES for N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide is COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c(F)c1F.

What is the InChIKey of N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?

The InChIKey is IJFUPGXICIAJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14ClF4N3O3S/c1-36-23-21(30)19(28)18(20(29)22(23)31)24(35)34-26(38)32-11-8-9-17-16(10-11)33-25(37-17)14-6-2-5-13-12(14)4-3-7-15(13)27/h2-10H,1H3,(H2,32,34,35,38).

What are the key properties of N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?

N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide has a molecular weight of 559.93 g/mol, XLogP of 6.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide is sourced from PubChem (CID 17316619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).