(E)-N-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide

C28H18Cl3N3O3S — CID 21170970

About (E)-N-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide

(E)-N-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide (PubChem CID 21170970) has the molecular formula C28H18Cl3N3O3S and a molecular weight of 582.90 g/mol. Its IUPAC name is (E)-N-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 21170970
• Molecular Formula: C28H18Cl3N3O3S
• Molecular Weight: 582.90 g/mol
• Exact Mass: 581.01
• IUPAC Name: (E)-N-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
• SMILES: Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc(Cl)c(-c4nc5cc(Cl)ccc5o4)c3)o2)cc1Cl
• InChI: InChI=1S/C28H18Cl3N3O3S/c1-15-2-3-16(12-22(15)31)24-10-6-19(36-24)7-11-26(35)34-28(38)32-18-5-8-21(30)20(14-18)27-33-23-13-17(29)4-9-25(23)37-27/h2-14H,1H3,(H2,32,34,35,38)/b11-7+
• InChIKey: RJBCHYNOUPMARO-YRNVUSSQSA-N
• XLogP: 8.55
• TPSA: 80.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.90
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of (E)-N-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide (CID 21170970) is (E)-N-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-N-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?

The canonical SMILES for (E)-N-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide is Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc(Cl)c(-c4nc5cc(Cl)ccc5o4)c3)o2)cc1Cl.

What is the InChIKey of (E)-N-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?

The InChIKey is RJBCHYNOUPMARO-YRNVUSSQSA-N. The full InChI is InChI=1S/C28H18Cl3N3O3S/c1-15-2-3-16(12-22(15)31)24-10-6-19(36-24)7-11-26(35)34-28(38)32-18-5-8-21(30)20(14-18)27-33-23-13-17(29)4-9-25(23)37-27/h2-14H,1H3,(H2,32,34,35,38)/b11-7+.

What are the key properties of (E)-N-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?

(E)-N-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide has a molecular weight of 582.90 g/mol, XLogP of 8.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 21170970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).