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

C29H22ClN3O3S — CID 4590828

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

3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 4590828) has the molecular formula C29H22ClN3O3S and a molecular weight of 528.03 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
• PubChem CID: 4590828
• Molecular Formula: C29H22ClN3O3S
• Molecular Weight: 528.03 g/mol
• Exact Mass: 527.11
• IUPAC Name: 3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
• SMILES: CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)C=Cc4ccc(-c5ccc(Cl)cc5)o4)cc3)nc2c1
• InChI: InChI=1S/C29H22ClN3O3S/c1-2-18-3-14-26-24(17-18)32-28(36-26)20-6-10-22(11-7-20)31-29(37)33-27(34)16-13-23-12-15-25(35-23)19-4-8-21(30)9-5-19/h3-17H,2H2,1H3,(H2,31,33,34,37)
• InChIKey: IKCMKYGKRPUBRY-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 80.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.03
LogP ≤ 5	7.50
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 3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide?

The IUPAC name of 3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide (CID 4590828) is 3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide.

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

The canonical SMILES for 3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide is CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)C=Cc4ccc(-c5ccc(Cl)cc5)o4)cc3)nc2c1.

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

The InChIKey is IKCMKYGKRPUBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN3O3S/c1-2-18-3-14-26-24(17-18)32-28(36-26)20-6-10-22(11-7-20)31-29(37)33-27(34)16-13-23-12-15-25(35-23)19-4-8-21(30)9-5-19/h3-17H,2H2,1H3,(H2,31,33,34,37).

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

3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 528.03 g/mol, XLogP of 7.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 4590828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).