(E)-N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide

C27H15BrCl3N3O3S — CID 17315137

About (E)-N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide

(E)-N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 17315137) has the molecular formula C27H15BrCl3N3O3S and a molecular weight of 647.77 g/mol. Its IUPAC name is (E)-N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 17315137
• Molecular Formula: C27H15BrCl3N3O3S
• Molecular Weight: 647.77 g/mol
• Exact Mass: 644.91
• IUPAC Name: (E)-N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
• SMILES: O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1
• InChI: InChI=1S/C27H15BrCl3N3O3S/c28-14-1-7-20(30)19(11-14)26-33-22-13-16(3-8-24(22)37-26)32-27(38)34-25(35)10-5-17-4-9-23(36-17)18-6-2-15(29)12-21(18)31/h1-13H,(H2,32,34,35,38)/b10-5+
• InChIKey: YQNQLXUACHWMGI-BJMVGYQFSA-N
• XLogP: 9.00
• 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	647.77
LogP ≤ 5	9.00
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-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of (E)-N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide (CID 17315137) is (E)-N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide.

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

The canonical SMILES for (E)-N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide is O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1.

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

The InChIKey is YQNQLXUACHWMGI-BJMVGYQFSA-N. The full InChI is InChI=1S/C27H15BrCl3N3O3S/c28-14-1-7-20(30)19(11-14)26-33-22-13-16(3-8-24(22)37-26)32-27(38)34-25(35)10-5-17-4-9-23(36-17)18-6-2-15(29)12-21(18)31/h1-13H,(H2,32,34,35,38)/b10-5+.

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

(E)-N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 647.77 g/mol, XLogP of 9.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 17315137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).