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

C23H18Cl2N4O3S — CID 2953610

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

2-(2,4-dichlorophenoxy)-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]propanamide (PubChem CID 2953610) has the molecular formula C23H18Cl2N4O3S and a molecular weight of 501.40 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]propanamide.

Molecular Properties

• Compound Name: 2-(2,4-dichlorophenoxy)-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]propanamide
• PubChem CID: 2953610
• Molecular Formula: C23H18Cl2N4O3S
• Molecular Weight: 501.40 g/mol
• Exact Mass: 500.05
• IUPAC Name: 2-(2,4-dichlorophenoxy)-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]propanamide
• SMILES: Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)C(C)Oc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C23H18Cl2N4O3S/c1-12-10-14(22-28-20-19(32-22)4-3-9-26-20)5-7-17(12)27-23(33)29-21(30)13(2)31-18-8-6-15(24)11-16(18)25/h3-11,13H,1-2H3,(H2,27,29,30,33)
• InChIKey: VCSJDZRCISZGQF-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 89.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.40
LogP ≤ 5	5.79
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 2-(2,4-dichlorophenoxy)-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]propanamide?

The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]propanamide (CID 2953610) is 2-(2,4-dichlorophenoxy)-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]propanamide.

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

The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]propanamide is Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)C(C)Oc1ccc(Cl)cc1Cl.

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

The InChIKey is VCSJDZRCISZGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N4O3S/c1-12-10-14(22-28-20-19(32-22)4-3-9-26-20)5-7-17(12)27-23(33)29-21(30)13(2)31-18-8-6-15(24)11-16(18)25/h3-11,13H,1-2H3,(H2,27,29,30,33).

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

2-(2,4-dichlorophenoxy)-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]propanamide has a molecular weight of 501.40 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dichlorophenoxy)-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]propanamide is sourced from PubChem (CID 2953610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).