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

C25H16Cl2N4O3S — CID 2066774

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

5-(2,3-dichlorophenyl)-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 2066774) has the molecular formula C25H16Cl2N4O3S and a molecular weight of 523.40 g/mol. Its IUPAC name is 5-(2,3-dichlorophenyl)-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(2,3-dichlorophenyl)-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
• PubChem CID: 2066774
• Molecular Formula: C25H16Cl2N4O3S
• Molecular Weight: 523.40 g/mol
• Exact Mass: 522.03
• IUPAC Name: 5-(2,3-dichlorophenyl)-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
• SMILES: Cc1ccc(-c2nc3ncccc3o2)cc1NC(=S)NC(=O)c1ccc(-c2cccc(Cl)c2Cl)o1
• InChI: InChI=1S/C25H16Cl2N4O3S/c1-13-7-8-14(24-30-22-19(34-24)6-3-11-28-22)12-17(13)29-25(35)31-23(32)20-10-9-18(33-20)15-4-2-5-16(26)21(15)27/h2-12H,1H3,(H2,29,31,32,35)
• InChIKey: XFHKSBWXRYBMGC-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 93.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.40
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dichlorophenyl)-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]furan-2-carboxamide?

The IUPAC name of 5-(2,3-dichlorophenyl)-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]furan-2-carboxamide (CID 2066774) is 5-(2,3-dichlorophenyl)-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]furan-2-carboxamide.

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

The canonical SMILES for 5-(2,3-dichlorophenyl)-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]furan-2-carboxamide is Cc1ccc(-c2nc3ncccc3o2)cc1NC(=S)NC(=O)c1ccc(-c2cccc(Cl)c2Cl)o1.

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

The InChIKey is XFHKSBWXRYBMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2N4O3S/c1-13-7-8-14(24-30-22-19(34-24)6-3-11-28-22)12-17(13)29-25(35)31-23(32)20-10-9-18(33-20)15-4-2-5-16(26)21(15)27/h2-12H,1H3,(H2,29,31,32,35).

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

5-(2,3-dichlorophenyl)-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 523.40 g/mol, XLogP of 6.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3-dichlorophenyl)-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 2066774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).