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

C27H15Cl4N3O3S — CID 3896559

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

N-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 3896559) has the molecular formula C27H15Cl4N3O3S and a molecular weight of 603.31 g/mol. Its IUPAC name is N-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 3896559
• Molecular Formula: C27H15Cl4N3O3S
• Molecular Weight: 603.31 g/mol
• Exact Mass: 600.96
• IUPAC Name: N-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
• SMILES: O=C(C=Cc1ccc(-c2cccc(Cl)c2Cl)o1)NC(=S)Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1
• InChI: InChI=1S/C27H15Cl4N3O3S/c28-18-8-4-14(12-20(18)30)26-33-21-13-15(5-9-23(21)37-26)32-27(38)34-24(35)11-7-16-6-10-22(36-16)17-2-1-3-19(29)25(17)31/h1-13H,(H2,32,34,35,38)
• InChIKey: ZXHMMVNCLZYKBT-UHFFFAOYSA-N
• XLogP: 8.89
• 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	603.31
LogP ≤ 5	8.89
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 N-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of N-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide (CID 3896559) is N-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide.

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

The canonical SMILES for N-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide is O=C(C=Cc1ccc(-c2cccc(Cl)c2Cl)o1)NC(=S)Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1.

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

The InChIKey is ZXHMMVNCLZYKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15Cl4N3O3S/c28-18-8-4-14(12-20(18)30)26-33-21-13-15(5-9-23(21)37-26)32-27(38)34-24(35)11-7-16-6-10-22(36-16)17-2-1-3-19(29)25(17)31/h1-13H,(H2,32,34,35,38).

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

N-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 603.31 g/mol, XLogP of 8.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 3896559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).