3-chloro-4-ethoxy-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide

C25H22ClN3O3S — CID 17114979

About 3-chloro-4-ethoxy-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide

3-chloro-4-ethoxy-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide (PubChem CID 17114979) has the molecular formula C25H22ClN3O3S and a molecular weight of 479.99 g/mol. Its IUPAC name is 3-chloro-4-ethoxy-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-4-ethoxy-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
• PubChem CID: 17114979
• Molecular Formula: C25H22ClN3O3S
• Molecular Weight: 479.99 g/mol
• Exact Mass: 479.11
• IUPAC Name: 3-chloro-4-ethoxy-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
• SMILES: CCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2C)cc1Cl
• InChI: InChI=1S/C25H22ClN3O3S/c1-4-31-21-10-8-16(12-18(21)26)23(30)29-25(33)28-19-13-17(7-6-15(19)3)24-27-20-11-14(2)5-9-22(20)32-24/h5-13H,4H2,1-3H3,(H2,28,29,30,33)
• InChIKey: QVXCKJYTKXFRMR-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.99
LogP ≤ 5	6.29
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 3-chloro-4-ethoxy-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?

The IUPAC name of 3-chloro-4-ethoxy-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide (CID 17114979) is 3-chloro-4-ethoxy-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide.

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

The canonical SMILES for 3-chloro-4-ethoxy-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide is CCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2C)cc1Cl.

What is the InChIKey of 3-chloro-4-ethoxy-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?

The InChIKey is QVXCKJYTKXFRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O3S/c1-4-31-21-10-8-16(12-18(21)26)23(30)29-25(33)28-19-13-17(7-6-15(19)3)24-27-20-11-14(2)5-9-22(20)32-24/h5-13H,4H2,1-3H3,(H2,28,29,30,33).

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

3-chloro-4-ethoxy-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 479.99 g/mol, XLogP of 6.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-ethoxy-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17114979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).