3-nitro-2-(1,3-thiazol-2-ylmethylamino)benzoic acid

C11H9N3O4S — CID 112576885

IUPAC3-nitro-2-(1,3-thiazol-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1NCc1nccs1
InChIInChI=1S/C11H9N3O4S/c15-11(16)7-2-1-3-8(14(17)18)10(7)13-6-9-12-4-5-19-9/h1-5,13H,6H2,(H,15,16)
InChIKeyGGPRHDYPFYWBHG-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.36
Rot. Bonds5

About 3-nitro-2-(1,3-thiazol-2-ylmethylamino)benzoic acid

3-nitro-2-(1,3-thiazol-2-ylmethylamino)benzoic acid (PubChem CID 112576885) has the molecular formula C11H9N3O4S and a molecular weight of 279.28 g/mol. Its IUPAC name is 3-nitro-2-(1,3-thiazol-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name3-nitro-2-(1,3-thiazol-2-ylmethylamino)benzoic acid
PubChem CID112576885
Molecular FormulaC11H9N3O4S
Molecular Weight279.28 g/mol
Exact Mass279.03
IUPAC Name3-nitro-2-(1,3-thiazol-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1NCc1nccs1
InChIInChI=1S/C11H9N3O4S/c15-11(16)7-2-1-3-8(14(17)18)10(7)13-6-9-12-4-5-19-9/h1-5,13H,6H2,(H,15,16)
InChIKeyGGPRHDYPFYWBHG-UHFFFAOYSA-N
XLogP2.36
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.36
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

2-(methylamino)-3-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 115936633
2-hydroxy-3-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 103800073
2-(2,2-dimethylpropylamino)-3-nitrobenzoic acid
CID 112576864
2-[(5-methylpyrazin-2-yl)methylamino]-3-nitrobenzoic acid
CID 115932384
3-nitro-2-[(4-phenylphenyl)methylamino]benzoic acid
CID 67803280
2-(1,3-thiazol-2-ylmethylamino)benzoic acid
CID 62231705
2-(methylamino)-3-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 112580537
2-[(3-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
CID 112576944
3-nitro-2-(octylamino)benzoic acid
CID 115932549
2-[[2-(dimethylamino)-2-methylpropyl]amino]-3-nitrobenzoic acid
CID 115932328
3-nitro-N-(1,3-thiazol-2-ylmethyl)pyridin-4-amine
CID 61285246
2-[(3-ethyl-2-hydroxypentyl)amino]-3-nitrobenzoic acid
CID 106287084

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-(1,3-thiazol-2-ylmethylamino)benzoic acid?
The IUPAC name of 3-nitro-2-(1,3-thiazol-2-ylmethylamino)benzoic acid (CID 112576885) is 3-nitro-2-(1,3-thiazol-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 3-nitro-2-(1,3-thiazol-2-ylmethylamino)benzoic acid?
The canonical SMILES for 3-nitro-2-(1,3-thiazol-2-ylmethylamino)benzoic acid is O=C(O)c1cccc([N+](=O)[O-])c1NCc1nccs1.
What is the InChIKey of 3-nitro-2-(1,3-thiazol-2-ylmethylamino)benzoic acid?
The InChIKey is GGPRHDYPFYWBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4S/c15-11(16)7-2-1-3-8(14(17)18)10(7)13-6-9-12-4-5-19-9/h1-5,13H,6H2,(H,15,16).
What are the key properties of 3-nitro-2-(1,3-thiazol-2-ylmethylamino)benzoic acid?
3-nitro-2-(1,3-thiazol-2-ylmethylamino)benzoic acid has a molecular weight of 279.28 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-(1,3-thiazol-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 112576885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).