(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate

C17H12N6O5S2 — CID 2604025

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate (PubChem CID 2604025) has the molecular formula C17H12N6O5S2 and a molecular weight of 444.45 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate.

Molecular Properties

• Compound Name: (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
• PubChem CID: 2604025
• Molecular Formula: C17H12N6O5S2
• Molecular Weight: 444.45 g/mol
• Exact Mass: 444.03
• IUPAC Name: (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
• SMILES: Cn1cnnc1Sc1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C17H12N6O5S2/c1-21-9-18-20-17(21)30-13-3-2-10(6-12(13)23(26)27)15(25)28-8-11-7-14(24)22-4-5-29-16(22)19-11/h2-7,9H,8H2,1H3
• InChIKey: DSUYVTIJLQCODP-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 134.52 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.45
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?

The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate (CID 2604025) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate.

What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?

The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate is Cn1cnnc1Sc1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1[N+](=O)[O-].

What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?

The InChIKey is DSUYVTIJLQCODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6O5S2/c1-21-9-18-20-17(21)30-13-3-2-10(6-12(13)23(26)27)15(25)28-8-11-7-14(24)22-4-5-29-16(22)19-11/h2-7,9H,8H2,1H3.

What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate has a molecular weight of 444.45 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate is sourced from PubChem (CID 2604025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).