2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-nitrobenzoic acid

C12H11N3O4S — CID 115932251

IUPAC2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-nitrobenzoic acid
SMILESCc1nc(Nc2c(C(=O)O)cccc2[N+](=O)[O-])sc1C
InChIInChI=1S/C12H11N3O4S/c1-6-7(2)20-12(13-6)14-10-8(11(16)17)4-3-5-9(10)15(18)19/h3-5H,1-2H3,(H,13,14)(H,16,17)
InChIKeyXEHHPBUIICSBDE-UHFFFAOYSA-N
MW293.30 g/mol
LogP3.11
Rot. Bonds4

About 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-nitrobenzoic acid

2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-nitrobenzoic acid (PubChem CID 115932251) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-nitrobenzoic acid
PubChem CID115932251
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC Name2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-nitrobenzoic acid
SMILESCc1nc(Nc2c(C(=O)O)cccc2[N+](=O)[O-])sc1C
InChIInChI=1S/C12H11N3O4S/c1-6-7(2)20-12(13-6)14-10-8(11(16)17)4-3-5-9(10)15(18)19/h3-5H,1-2H3,(H,13,14)(H,16,17)
InChIKeyXEHHPBUIICSBDE-UHFFFAOYSA-N
XLogP3.11
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 53.11
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-(2-chloro-4-methylanilino)-3-nitrobenzoic acid
CID 115932151
3-nitro-2-(quinolin-8-ylamino)benzoic acid
CID 11001355
2-(2,2-dimethylpropylamino)-3-nitrobenzoic acid
CID 112576864
2-(3-ethylanilino)-3-nitrobenzoic acid
CID 115932132
(E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 18084528
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(methylamino)-2-nitrobenzamide
CID 115548885
3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-methylbenzoic acid
CID 62948769
ethyl 3-amino-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]benzoate
CID 115934370
2-[(4,5-dimethyl-1,3-thiazol-2-yl)oxy]-6-nitrobenzoic acid
CID 107342029
4-[[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22533997
2-[(5-methylpyrazin-2-yl)methylamino]-3-nitrobenzoic acid
CID 115932384
4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]cinnoline-3-carboxylic acid
CID 64622289

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-nitrobenzoic acid?
The IUPAC name of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-nitrobenzoic acid (CID 115932251) is 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-nitrobenzoic acid.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-nitrobenzoic acid?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-nitrobenzoic acid is Cc1nc(Nc2c(C(=O)O)cccc2[N+](=O)[O-])sc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-nitrobenzoic acid?
The InChIKey is XEHHPBUIICSBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4S/c1-6-7(2)20-12(13-6)14-10-8(11(16)17)4-3-5-9(10)15(18)19/h3-5H,1-2H3,(H,13,14)(H,16,17).
What are the key properties of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-nitrobenzoic acid?
2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-nitrobenzoic acid has a molecular weight of 293.30 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-nitrobenzoic acid is sourced from PubChem (CID 115932251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).