2-[1-(3-methyl-4-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid

C13H13N3O4S — CID 66374706

IUPAC2-[1-(3-methyl-4-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(NC(C)c2nc(C(=O)O)cs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O4S/c1-7-5-9(3-4-11(7)16(19)20)14-8(2)12-15-10(6-21-12)13(17)18/h3-6,8,14H,1-2H3,(H,17,18)
InChIKeyJFTDGGQWNLHXAW-UHFFFAOYSA-N
MW307.33 g/mol
LogP3.23
Rot. Bonds5

About 2-[1-(3-methyl-4-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid

2-[1-(3-methyl-4-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66374706) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 2-[1-(3-methyl-4-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(3-methyl-4-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66374706
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name2-[1-(3-methyl-4-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(NC(C)c2nc(C(=O)O)cs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O4S/c1-7-5-9(3-4-11(7)16(19)20)14-8(2)12-15-10(6-21-12)13(17)18/h3-6,8,14H,1-2H3,(H,17,18)
InChIKeyJFTDGGQWNLHXAW-UHFFFAOYSA-N
XLogP3.23
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 53.23
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-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-methyl-4-nitroaniline
CID 133292536
2-[1-(5-fluoro-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374902
2-[1-(4-chloro-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374507
2-[1-(pyridin-4-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372975
2-[1-[(5-nitropyrimidin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372600
(2R)-N-tert-butyl-2-(3-methyl-4-nitroanilino)propanamide
CID 95904358
N-[1-(3,4-dimethylphenyl)ethyl]-3-methyl-4-nitroaniline
CID 63455070
2-[1-(methylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 105442108
2-[1-(pyrimidin-4-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375481
2-(3-methyl-4-nitroanilino)-N-phenylpropanamide
CID 133310966
2-[1-[(5-nitro-1H-pyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379229
2-fluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid
CID 113319865

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methyl-4-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-(3-methyl-4-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid (CID 66374706) is 2-[1-(3-methyl-4-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-(3-methyl-4-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-(3-methyl-4-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid is Cc1cc(NC(C)c2nc(C(=O)O)cs2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[1-(3-methyl-4-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is JFTDGGQWNLHXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-7-5-9(3-4-11(7)16(19)20)14-8(2)12-15-10(6-21-12)13(17)18/h3-6,8,14H,1-2H3,(H,17,18).
What are the key properties of 2-[1-(3-methyl-4-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-(3-methyl-4-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 307.33 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methyl-4-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66374706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).