4-nitro-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoic acid

C12H11N3O4S — CID 82784103

IUPAC4-nitro-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(NCCc2nccs2)c1
InChIInChI=1S/C12H11N3O4S/c16-12(17)8-1-2-10(15(18)19)9(7-8)13-4-3-11-14-5-6-20-11/h1-2,5-7,13H,3-4H2,(H,16,17)
InChIKeyRFFBXYOKAVOSFI-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.40
Rot. Bonds6

About 4-nitro-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoic acid

4-nitro-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoic acid (PubChem CID 82784103) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is 4-nitro-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name4-nitro-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoic acid
PubChem CID82784103
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC Name4-nitro-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(NCCc2nccs2)c1
InChIInChI=1S/C12H11N3O4S/c16-12(17)8-1-2-10(15(18)19)9(7-8)13-4-3-11-14-5-6-20-11/h1-2,5-7,13H,3-4H2,(H,16,17)
InChIKeyRFFBXYOKAVOSFI-UHFFFAOYSA-N
XLogP2.40
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

3-nitro-4-[2-(1,3-thiazol-2-yl)ethylamino]benzamide
CID 62198427
2-nitro-5-[2-(1,3-thiazol-2-yl)ethylamino]benzonitrile
CID 115500322
N-ethyl-4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzamide
CID 82989833
3-[2-(furan-2-yl)ethylamino]-4-nitrobenzoic acid
CID 82784596
3-[3-(methylamino)propylamino]-4-nitrobenzoic acid
CID 82784229
4-methoxy-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
CID 62197617
3-(2-cyclopentylethylamino)-4-nitrobenzoic acid
CID 82784160
4-nitro-3-(3-sulfamoylpropylamino)benzoic acid
CID 82783956
3-(2-cyclohexylethylamino)-4-nitrobenzoic acid
CID 82770375
4-nitro-3-(2-piperidin-1-ylethylamino)benzoic acid
CID 82769553
3-fluoro-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
CID 62196976
4-nitro-3-(2-prop-2-enylsulfanylethylamino)benzoic acid
CID 114187753

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoic acid?
The IUPAC name of 4-nitro-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoic acid (CID 82784103) is 4-nitro-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoic acid.
What is the SMILES notation for 4-nitro-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoic acid?
The canonical SMILES for 4-nitro-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoic acid is O=C(O)c1ccc([N+](=O)[O-])c(NCCc2nccs2)c1.
What is the InChIKey of 4-nitro-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoic acid?
The InChIKey is RFFBXYOKAVOSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4S/c16-12(17)8-1-2-10(15(18)19)9(7-8)13-4-3-11-14-5-6-20-11/h1-2,5-7,13H,3-4H2,(H,16,17).
What are the key properties of 4-nitro-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoic acid?
4-nitro-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoic acid has a molecular weight of 293.30 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoic acid is sourced from PubChem (CID 82784103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).