3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoic acid

C12H11N3O4S — CID 115542302

IUPAC3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoic acid
SMILESCc1nc(CNc2cccc(C(=O)O)c2[N+](=O)[O-])cs1
InChIInChI=1S/C12H11N3O4S/c1-7-14-8(6-20-7)5-13-10-4-2-3-9(12(16)17)11(10)15(18)19/h2-4,6,13H,5H2,1H3,(H,16,17)
InChIKeyKUZRNLVNOLCNJA-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.67
Rot. Bonds5

About 3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoic acid

3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoic acid (PubChem CID 115542302) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is 3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoic acid
PubChem CID115542302
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC Name3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoic acid
SMILESCc1nc(CNc2cccc(C(=O)O)c2[N+](=O)[O-])cs1
InChIInChI=1S/C12H11N3O4S/c1-7-14-8(6-20-7)5-13-10-4-2-3-9(12(16)17)11(10)15(18)19/h2-4,6,13H,5H2,1H3,(H,16,17)
InChIKeyKUZRNLVNOLCNJA-UHFFFAOYSA-N
XLogP2.67
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.67
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

ethyl 2-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoate
CID 115545348
2-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]-6-nitrobenzoic acid
CID 103243333
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dinitroaniline
CID 47230333
3-[(5-chlorothiophen-2-yl)methylamino]-2-nitrobenzoic acid
CID 115542498
3-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 43736143
2-ethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 28781106
2-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitroaniline
CID 47282320
3-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-nitrobenzamide
CID 106050016
2-nitro-3-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762139
4-[(2-methyl-1,3-thiazol-4-yl)methylamino]quinoline-2-carboxylic acid
CID 63377198
3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzenesulfonamide
CID 115993516
4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 43139161

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoic acid?
The IUPAC name of 3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoic acid (CID 115542302) is 3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoic acid.
What is the SMILES notation for 3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoic acid?
The canonical SMILES for 3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoic acid is Cc1nc(CNc2cccc(C(=O)O)c2[N+](=O)[O-])cs1.
What is the InChIKey of 3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoic acid?
The InChIKey is KUZRNLVNOLCNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4S/c1-7-14-8(6-20-7)5-13-10-4-2-3-9(12(16)17)11(10)15(18)19/h2-4,6,13H,5H2,1H3,(H,16,17).
What are the key properties of 3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoic acid?
3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoic acid has a molecular weight of 293.30 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoic acid is sourced from PubChem (CID 115542302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).