5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoic acid

C12H11N3O4S — CID 63283620

IUPAC5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoic acid
SMILESCc1ncsc1CNc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C12H11N3O4S/c1-7-11(20-6-14-7)5-13-8-2-3-10(15(18)19)9(4-8)12(16)17/h2-4,6,13H,5H2,1H3,(H,16,17)
InChIKeyWDPHLMMMECPQHE-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.67
Rot. Bonds5

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

5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoic acid (PubChem CID 63283620) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is 5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoic acid
PubChem CID63283620
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC Name5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoic acid
SMILESCc1ncsc1CNc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C12H11N3O4S/c1-7-11(20-6-14-7)5-13-8-2-3-10(15(18)19)9(4-8)12(16)17/h2-4,6,13H,5H2,1H3,(H,16,17)
InChIKeyWDPHLMMMECPQHE-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

N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 55170524
5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-nitrobenzoic acid
CID 79232708
5-[(2-methylphenyl)methylamino]-2-nitrobenzoic acid
CID 45444592
5-(2-hydroxyethylamino)-2-nitrobenzoic acid
CID 60649633
N-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzamide
CID 82993041
5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-nitrobenzoic acid
CID 106400542
N-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-3-nitrobenzamide
CID 78929669
4-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 63280851
4,5-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 82888402
5-[(3-chlorophenyl)methylamino]-2-nitrobenzoic acid
CID 45444222
[5-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133287037
3-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 63283837

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoic acid?
The IUPAC name of 5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoic acid (CID 63283620) is 5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoic acid.
What is the SMILES notation for 5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoic acid?
The canonical SMILES for 5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoic acid is Cc1ncsc1CNc1ccc([N+](=O)[O-])c(C(=O)O)c1.
What is the InChIKey of 5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoic acid?
The InChIKey is WDPHLMMMECPQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4S/c1-7-11(20-6-14-7)5-13-8-2-3-10(15(18)19)9(4-8)12(16)17/h2-4,6,13H,5H2,1H3,(H,16,17).
What are the key properties of 5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoic acid?
5-[(4-methyl-1,3-thiazol-5-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 5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoic acid is sourced from PubChem (CID 63283620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).