[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate

C18H14N4O6S — CID 3590178

About [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate

[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 3590178) has the molecular formula C18H14N4O6S and a molecular weight of 414.40 g/mol. Its IUPAC name is [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

• Compound Name: [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
• PubChem CID: 3590178
• Molecular Formula: C18H14N4O6S
• Molecular Weight: 414.40 g/mol
• Exact Mass: 414.06
• IUPAC Name: [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
• SMILES: CC(OC(=O)c1cc[n+]([O-])cc1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
• InChI: InChI=1S/C18H14N4O6S/c1-11(28-17(24)12-5-7-21(25)8-6-12)16(23)20-18-19-15(10-29-18)13-3-2-4-14(9-13)22(26)27/h2-11H,1H3,(H,19,20,23)
• InChIKey: WQBNDGJCLICCGD-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 138.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.40
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate?

The IUPAC name of [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate (CID 3590178) is [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate.

What is the SMILES notation for [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate?

The canonical SMILES for [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate is CC(OC(=O)c1cc[n+]([O-])cc1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.

What is the InChIKey of [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate?

The InChIKey is WQBNDGJCLICCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O6S/c1-11(28-17(24)12-5-7-21(25)8-6-12)16(23)20-18-19-15(10-29-18)13-3-2-4-14(9-13)22(26)27/h2-11H,1H3,(H,19,20,23).

What are the key properties of [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate?

[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 414.40 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 3590178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).