[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate

C17H12N4O5S — CID 2363253

IUPAC[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate
SMILESO=C(COC(=O)c1ccccn1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C17H12N4O5S/c22-15(9-26-16(23)13-6-1-2-7-18-13)20-17-19-14(10-27-17)11-4-3-5-12(8-11)21(24)25/h1-8,10H,9H2,(H,19,20,22)
InChIKeyWSWLCDCYVBTYJI-UHFFFAOYSA-N
MW384.37 g/mol
LogP2.91
Rot. Bonds6

About [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate

[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate (PubChem CID 2363253) has the molecular formula C17H12N4O5S and a molecular weight of 384.37 g/mol. Its IUPAC name is [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate
PubChem CID2363253
Molecular FormulaC17H12N4O5S
Molecular Weight384.37 g/mol
Exact Mass384.05
IUPAC Name[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate
SMILESO=C(COC(=O)c1ccccn1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C17H12N4O5S/c22-15(9-26-16(23)13-6-1-2-7-18-13)20-17-19-14(10-27-17)11-4-3-5-12(8-11)21(24)25/h1-8,10H,9H2,(H,19,20,22)
InChIKeyWSWLCDCYVBTYJI-UHFFFAOYSA-N
XLogP2.91
TPSA124.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate?
The IUPAC name of [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate (CID 2363253) is [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate.
What is the SMILES notation for [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate?
The canonical SMILES for [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate is O=C(COC(=O)c1ccccn1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate?
The InChIKey is WSWLCDCYVBTYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O5S/c22-15(9-26-16(23)13-6-1-2-7-18-13)20-17-19-14(10-27-17)11-4-3-5-12(8-11)21(24)25/h1-8,10H,9H2,(H,19,20,22).
What are the key properties of [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate?
[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate has a molecular weight of 384.37 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate is sourced from PubChem (CID 2363253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).