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

C29H21Cl2N3O3S — CID 3951919

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

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide (PubChem CID 3951919) has the molecular formula C29H21Cl2N3O3S and a molecular weight of 562.48 g/mol. Its IUPAC name is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
• PubChem CID: 3951919
• Molecular Formula: C29H21Cl2N3O3S
• Molecular Weight: 562.48 g/mol
• Exact Mass: 561.07
• IUPAC Name: 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
• SMILES: Cc1ccc(-c2nc3cc(NC(=S)NC(=O)C=Cc4ccc(-c5cccc(Cl)c5Cl)o4)ccc3o2)c(C)c1
• InChI: InChI=1S/C29H21Cl2N3O3S/c1-16-6-10-20(17(2)14-16)28-33-23-15-18(7-11-25(23)37-28)32-29(38)34-26(35)13-9-19-8-12-24(36-19)21-4-3-5-22(30)27(21)31/h3-15H,1-2H3,(H2,32,34,35,38)
• InChIKey: DGJGZXNRWBJCHS-UHFFFAOYSA-N
• XLogP: 8.20
• 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	562.48
LogP ≤ 5	8.20
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-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide?

The IUPAC name of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide (CID 3951919) is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide?

The canonical SMILES for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide is Cc1ccc(-c2nc3cc(NC(=S)NC(=O)C=Cc4ccc(-c5cccc(Cl)c5Cl)o4)ccc3o2)c(C)c1.

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

The InChIKey is DGJGZXNRWBJCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl2N3O3S/c1-16-6-10-20(17(2)14-16)28-33-23-15-18(7-11-25(23)37-28)32-29(38)34-26(35)13-9-19-8-12-24(36-19)21-4-3-5-22(30)27(21)31/h3-15H,1-2H3,(H2,32,34,35,38).

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

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide has a molecular weight of 562.48 g/mol, XLogP of 8.20, 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-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 3951919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).