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

C30H23Cl2N3O3S — CID 4694937

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

3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 4694937) has the molecular formula C30H23Cl2N3O3S and a molecular weight of 576.51 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
• PubChem CID: 4694937
• Molecular Formula: C30H23Cl2N3O3S
• Molecular Weight: 576.51 g/mol
• Exact Mass: 575.08
• IUPAC Name: 3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
• SMILES: CC(C)c1ccc2oc(-c3cc(NC(=S)NC(=O)C=Cc4ccc(-c5ccc(Cl)cc5)o4)ccc3Cl)nc2c1
• InChI: InChI=1S/C30H23Cl2N3O3S/c1-17(2)19-5-12-27-25(15-19)34-29(38-27)23-16-21(8-11-24(23)32)33-30(39)35-28(36)14-10-22-9-13-26(37-22)18-3-6-20(31)7-4-18/h3-17H,1-2H3,(H2,33,35,36,39)
• InChIKey: AJKGFBYYKDXYIK-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 80.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.51
LogP ≤ 5	8.71
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-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide?

The IUPAC name of 3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide (CID 4694937) is 3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-chloro-3-(5-propan-2-yl-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-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide?

The canonical SMILES for 3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide is CC(C)c1ccc2oc(-c3cc(NC(=S)NC(=O)C=Cc4ccc(-c5ccc(Cl)cc5)o4)ccc3Cl)nc2c1.

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

The InChIKey is AJKGFBYYKDXYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Cl2N3O3S/c1-17(2)19-5-12-27-25(15-19)34-29(38-27)23-16-21(8-11-24(23)32)33-30(39)35-28(36)14-10-22-9-13-26(37-22)18-3-6-20(31)7-4-18/h3-17H,1-2H3,(H2,33,35,36,39).

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

3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 576.51 g/mol, XLogP of 8.71, 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-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 4694937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).