2-chloro-N-[[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-4-methylbenzamide

C21H14Cl2N4O2S — CID 17104228

About 2-chloro-N-[[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-4-methylbenzamide

2-chloro-N-[[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-4-methylbenzamide (PubChem CID 17104228) has the molecular formula C21H14Cl2N4O2S and a molecular weight of 457.34 g/mol. Its IUPAC name is 2-chloro-N-[[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-4-methylbenzamide
• PubChem CID: 17104228
• Molecular Formula: C21H14Cl2N4O2S
• Molecular Weight: 457.34 g/mol
• Exact Mass: 456.02
• IUPAC Name: 2-chloro-N-[[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ncccc4o3)ccc2Cl)c(Cl)c1
• InChI: InChI=1S/C21H14Cl2N4O2S/c1-11-4-6-13(15(23)9-11)19(28)27-21(30)25-16-10-12(5-7-14(16)22)20-26-18-17(29-20)3-2-8-24-18/h2-10H,1H3,(H2,25,27,28,30)
• InChIKey: ZABZONNBYYBPHY-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-chloro-N-[[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-4-methylbenzamide?

The IUPAC name of 2-chloro-N-[[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-4-methylbenzamide (CID 17104228) is 2-chloro-N-[[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-4-methylbenzamide.

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

The canonical SMILES for 2-chloro-N-[[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ncccc4o3)ccc2Cl)c(Cl)c1.

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

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

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

2-chloro-N-[[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-4-methylbenzamide 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-chloro-N-[[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 17104228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).