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

C27H16Cl2FN3O3S — CID 4580223

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

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide (PubChem CID 4580223) has the molecular formula C27H16Cl2FN3O3S and a molecular weight of 552.41 g/mol. Its IUPAC name is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
• PubChem CID: 4580223
• Molecular Formula: C27H16Cl2FN3O3S
• Molecular Weight: 552.41 g/mol
• Exact Mass: 551.03
• IUPAC Name: 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
• SMILES: O=C(C=Cc1ccc(-c2cccc(Cl)c2Cl)o1)NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1
• InChI: InChI=1S/C27H16Cl2FN3O3S/c28-19-6-3-5-18(25(19)29)22-12-9-16(35-22)10-13-24(34)33-27(37)31-15-8-11-23-21(14-15)32-26(36-23)17-4-1-2-7-20(17)30/h1-14H,(H2,31,33,34,37)
• InChIKey: PXNWAINCTRBDKS-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 80.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.41
LogP ≤ 5	7.73
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-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide?

The IUPAC name of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide (CID 4580223) is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide.

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

The canonical SMILES for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide is O=C(C=Cc1ccc(-c2cccc(Cl)c2Cl)o1)NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1.

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

The InChIKey is PXNWAINCTRBDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16Cl2FN3O3S/c28-19-6-3-5-18(25(19)29)22-12-9-16(35-22)10-13-24(34)33-27(37)31-15-8-11-23-21(14-15)32-26(36-23)17-4-1-2-7-20(17)30/h1-14H,(H2,31,33,34,37).

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

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide has a molecular weight of 552.41 g/mol, XLogP of 7.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 4580223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).