3-[5-(4-chlorophenyl)furan-2-yl]-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide

C27H19ClN4O3S — CID 4024687

About 3-[5-(4-chlorophenyl)furan-2-yl]-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide

3-[5-(4-chlorophenyl)furan-2-yl]-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 4024687) has the molecular formula C27H19ClN4O3S and a molecular weight of 514.99 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)furan-2-yl]-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[5-(4-chlorophenyl)furan-2-yl]-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide
• PubChem CID: 4024687
• Molecular Formula: C27H19ClN4O3S
• Molecular Weight: 514.99 g/mol
• Exact Mass: 514.09
• IUPAC Name: 3-[5-(4-chlorophenyl)furan-2-yl]-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide
• SMILES: Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)C=Cc1ccc(-c2ccc(Cl)cc2)o1
• InChI: InChI=1S/C27H19ClN4O3S/c1-16-15-18(26-32-25-23(35-26)3-2-14-29-25)6-11-21(16)30-27(36)31-24(33)13-10-20-9-12-22(34-20)17-4-7-19(28)8-5-17/h2-15H,1H3,(H2,30,31,33,36)
• InChIKey: YEPUXBZHPLUYLW-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 93.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.99
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide?

The IUPAC name of 3-[5-(4-chlorophenyl)furan-2-yl]-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide (CID 4024687) is 3-[5-(4-chlorophenyl)furan-2-yl]-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide.

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

The canonical SMILES for 3-[5-(4-chlorophenyl)furan-2-yl]-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide is Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)C=Cc1ccc(-c2ccc(Cl)cc2)o1.

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

The InChIKey is YEPUXBZHPLUYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN4O3S/c1-16-15-18(26-32-25-23(35-26)3-2-14-29-25)6-11-21(16)30-27(36)31-24(33)13-10-20-9-12-22(34-20)17-4-7-19(28)8-5-17/h2-15H,1H3,(H2,30,31,33,36).

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

3-[5-(4-chlorophenyl)furan-2-yl]-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 514.99 g/mol, XLogP of 6.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(4-chlorophenyl)furan-2-yl]-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 4024687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).