3-(4-nitrophenyl)-7-(pyridin-4-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one

C17H13N5O3S — CID 2904003

About 3-(4-nitrophenyl)-7-(pyridin-4-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one

3-(4-nitrophenyl)-7-(pyridin-4-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (PubChem CID 2904003) has the molecular formula C17H13N5O3S and a molecular weight of 367.39 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-7-(pyridin-4-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.

Molecular Properties

• Compound Name: 3-(4-nitrophenyl)-7-(pyridin-4-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
• PubChem CID: 2904003
• Molecular Formula: C17H13N5O3S
• Molecular Weight: 367.39 g/mol
• Exact Mass: 367.07
• IUPAC Name: 3-(4-nitrophenyl)-7-(pyridin-4-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
• SMILES: O=c1c(=Cc2ccncc2)sc2n1CN(c1ccc([N+](=O)[O-])cc1)CN=2
• InChI: InChI=1S/C17H13N5O3S/c23-16-15(9-12-5-7-18-8-6-12)26-17-19-10-20(11-21(16)17)13-1-3-14(4-2-13)22(24)25/h1-9H,10-11H2
• InChIKey: WVXKCZFNSOVVGA-UHFFFAOYSA-N
• XLogP: 1.10
• TPSA: 93.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.39
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 3-(4-nitrophenyl)-7-(pyridin-4-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?

The IUPAC name of 3-(4-nitrophenyl)-7-(pyridin-4-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (CID 2904003) is 3-(4-nitrophenyl)-7-(pyridin-4-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.

What is the SMILES notation for 3-(4-nitrophenyl)-7-(pyridin-4-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?

The canonical SMILES for 3-(4-nitrophenyl)-7-(pyridin-4-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is O=c1c(=Cc2ccncc2)sc2n1CN(c1ccc([N+](=O)[O-])cc1)CN=2.

What is the InChIKey of 3-(4-nitrophenyl)-7-(pyridin-4-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?

The InChIKey is WVXKCZFNSOVVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O3S/c23-16-15(9-12-5-7-18-8-6-12)26-17-19-10-20(11-21(16)17)13-1-3-14(4-2-13)22(24)25/h1-9H,10-11H2.

What are the key properties of 3-(4-nitrophenyl)-7-(pyridin-4-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?

3-(4-nitrophenyl)-7-(pyridin-4-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one has a molecular weight of 367.39 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-nitrophenyl)-7-(pyridin-4-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 2904003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).