2,5-dichloro-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide

C21H14Cl2N4O2S — CID 4595462

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

2,5-dichloro-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide (PubChem CID 4595462) has the molecular formula C21H14Cl2N4O2S and a molecular weight of 457.34 g/mol. Its IUPAC name is 2,5-dichloro-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 2,5-dichloro-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
• PubChem CID: 4595462
• Molecular Formula: C21H14Cl2N4O2S
• Molecular Weight: 457.34 g/mol
• Exact Mass: 456.02
• IUPAC Name: 2,5-dichloro-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
• SMILES: Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C21H14Cl2N4O2S/c1-11-9-12(20-26-18-17(29-20)3-2-8-24-18)4-7-16(11)25-21(30)27-19(28)14-10-13(22)5-6-15(14)23/h2-10H,1H3,(H2,25,27,28,30)
• InChIKey: MXWBREWOSDNOIO-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 80.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.34
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,5-dichloro-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide (CID 4595462) is 2,5-dichloro-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide.

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

The canonical SMILES for 2,5-dichloro-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide is Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)c1cc(Cl)ccc1Cl.

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

The InChIKey is MXWBREWOSDNOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N4O2S/c1-11-9-12(20-26-18-17(29-20)3-2-8-24-18)4-7-16(11)25-21(30)27-19(28)14-10-13(22)5-6-15(14)23/h2-10H,1H3,(H2,25,27,28,30).

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

2,5-dichloro-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 457.34 g/mol, XLogP of 5.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4595462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).