[2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 3-nitrobenzoate

C16H10N4O5S — CID 11810764

IUPAC[2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 3-nitrobenzoate
SMILESO=C(Oc1cccnc1C(=O)Nc1nccs1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H10N4O5S/c21-14(19-16-18-7-8-26-16)13-12(5-2-6-17-13)25-15(22)10-3-1-4-11(9-10)20(23)24/h1-9H,(H,18,19,21)
InChIKeyHVHMIAZHRRGKLG-UHFFFAOYSA-N
MW370.35 g/mol
LogP2.92
Rot. Bonds5

About [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 3-nitrobenzoate

[2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 3-nitrobenzoate (PubChem CID 11810764) has the molecular formula C16H10N4O5S and a molecular weight of 370.35 g/mol. Its IUPAC name is [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 3-nitrobenzoate
PubChem CID11810764
Molecular FormulaC16H10N4O5S
Molecular Weight370.35 g/mol
Exact Mass370.04
IUPAC Name[2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 3-nitrobenzoate
SMILESO=C(Oc1cccnc1C(=O)Nc1nccs1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H10N4O5S/c21-14(19-16-18-7-8-26-16)13-12(5-2-6-17-13)25-15(22)10-3-1-4-11(9-10)20(23)24/h1-9H,(H,18,19,21)
InChIKeyHVHMIAZHRRGKLG-UHFFFAOYSA-N
XLogP2.92
TPSA124.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 52.92
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'}

Analyze [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 3-nitrobenzoate?
The IUPAC name of [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 3-nitrobenzoate (CID 11810764) is [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 3-nitrobenzoate.
What is the SMILES notation for [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 3-nitrobenzoate?
The canonical SMILES for [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 3-nitrobenzoate is O=C(Oc1cccnc1C(=O)Nc1nccs1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 3-nitrobenzoate?
The InChIKey is HVHMIAZHRRGKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O5S/c21-14(19-16-18-7-8-26-16)13-12(5-2-6-17-13)25-15(22)10-3-1-4-11(9-10)20(23)24/h1-9H,(H,18,19,21).
What are the key properties of [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 3-nitrobenzoate?
[2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 3-nitrobenzoate has a molecular weight of 370.35 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 3-nitrobenzoate is sourced from PubChem (CID 11810764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).