2-[2-(2-methyl-5-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid

C13H13N3O4S — CID 66373769

IUPAC2-[2-(2-methyl-5-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])cc1NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C13H13N3O4S/c1-8-2-3-9(16(19)20)6-10(8)14-5-4-12-15-11(7-21-12)13(17)18/h2-3,6-7,14H,4-5H2,1H3,(H,17,18)
InChIKeyUGZAPOZSUBCNOI-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.71
Rot. Bonds6

About 2-[2-(2-methyl-5-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid

2-[2-(2-methyl-5-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66373769) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 2-[2-(2-methyl-5-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-methyl-5-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66373769
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name2-[2-(2-methyl-5-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])cc1NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C13H13N3O4S/c1-8-2-3-9(16(19)20)6-10(8)14-5-4-12-15-11(7-21-12)13(17)18/h2-3,6-7,14H,4-5H2,1H3,(H,17,18)
InChIKeyUGZAPOZSUBCNOI-UHFFFAOYSA-N
XLogP2.71
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.71
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-[(3-methyl-4-pyridinyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372612
2-[[(3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379283
(2-methyl-5-nitroanilino)carbamic acid
CID 174219510
methyl 3-(2-methyl-5-nitroanilino)propanoate
CID 62588646
2,5-dimethyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]aniline
CID 82118529
N-[2-[(2-methyl-5-nitroanilino)methyl]thiophen-3-yl]acetamide
CID 66385553
actinium;2-(2-methyl-5-nitroanilino)ethylazanide
CID 21364796
2-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 64532051
2-[2-(2-carbamoylanilino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373956
4,4-dimethyl-2-[(2-methyl-5-nitroanilino)methyl]pentanoic acid
CID 107475077
2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-4-nitrobenzoic acid
CID 65199661
2-[2-(2-methylphenyl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82295816

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methyl-5-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-(2-methyl-5-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid (CID 66373769) is 2-[2-(2-methyl-5-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(2-methyl-5-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(2-methyl-5-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid is Cc1ccc([N+](=O)[O-])cc1NCCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-(2-methyl-5-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is UGZAPOZSUBCNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-8-2-3-9(16(19)20)6-10(8)14-5-4-12-15-11(7-21-12)13(17)18/h2-3,6-7,14H,4-5H2,1H3,(H,17,18).
What are the key properties of 2-[2-(2-methyl-5-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-(2-methyl-5-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 307.33 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methyl-5-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66373769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).