N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide

C13H15N5O2S2 — CID 4645676

About N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide

N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide (PubChem CID 4645676) has the molecular formula C13H15N5O2S2 and a molecular weight of 337.43 g/mol. Its IUPAC name is N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide
• PubChem CID: 4645676
• Molecular Formula: C13H15N5O2S2
• Molecular Weight: 337.43 g/mol
• Exact Mass: 337.07
• IUPAC Name: N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide
• SMILES: Cc1noc(C)c1Cn1cc(NC(=O)C2CSC(=S)N2)cn1
• InChI: InChI=1S/C13H15N5O2S2/c1-7-10(8(2)20-17-7)5-18-4-9(3-14-18)15-12(19)11-6-22-13(21)16-11/h3-4,11H,5-6H2,1-2H3,(H,15,19)(H,16,21)
• InChIKey: RIOKJQJGUCTBAB-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 84.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.43
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide?

The IUPAC name of N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide (CID 4645676) is N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide is Cc1noc(C)c1Cn1cc(NC(=O)C2CSC(=S)N2)cn1.

What is the InChIKey of N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide?

The InChIKey is RIOKJQJGUCTBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2S2/c1-7-10(8(2)20-17-7)5-18-4-9(3-14-18)15-12(19)11-6-22-13(21)16-11/h3-4,11H,5-6H2,1-2H3,(H,15,19)(H,16,21).

What are the key properties of N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide?

N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide has a molecular weight of 337.43 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 4645676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).