2-(4-butoxyanilino)-1,3-thiazole-4-carboxylic acid

C14H16N2O3S — CID 82030619

IUPAC2-(4-butoxyanilino)-1,3-thiazole-4-carboxylic acid
SMILESCCCCOc1ccc(Nc2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C14H16N2O3S/c1-2-3-8-19-11-6-4-10(5-7-11)15-14-16-12(9-20-14)13(17)18/h4-7,9H,2-3,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyCDESPMVVUVCVIZ-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.76
Rot. Bonds7

About 2-(4-butoxyanilino)-1,3-thiazole-4-carboxylic acid

2-(4-butoxyanilino)-1,3-thiazole-4-carboxylic acid (PubChem CID 82030619) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-(4-butoxyanilino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-butoxyanilino)-1,3-thiazole-4-carboxylic acid
PubChem CID82030619
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name2-(4-butoxyanilino)-1,3-thiazole-4-carboxylic acid
SMILESCCCCOc1ccc(Nc2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C14H16N2O3S/c1-2-3-8-19-11-6-4-10(5-7-11)15-14-16-12(9-20-14)13(17)18/h4-7,9H,2-3,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyCDESPMVVUVCVIZ-UHFFFAOYSA-N
XLogP3.76
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-butylanilino)-1,3-thiazole-4-carboxylic acid
CID 79024050
2-(4-ethoxycarbonylanilino)-1,3-thiazole-4-carboxylic acid
CID 82030598
2-(4-ethoxyanilino)-N-propyl-1,3-thiazole-4-carboxamide
CID 16954831
2-(4-tert-butylanilino)-1,3-thiazole-4-carboxylic acid
CID 79023863
2-(4-ethoxyanilino)-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 16954889
2-(4-ethoxyanilino)-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 16954861
N-(3,5-dimethylphenyl)-2-(4-ethoxyanilino)-1,3-thiazole-4-carboxamide
CID 16954928
2-(3,4-dimethylanilino)-1,3-thiazole-4-carboxylic acid
CID 79024072
N-butyl-2-(4-methylanilino)-1,3-thiazole-4-carboxamide
CID 3974707
N-(4-ethoxyphenyl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide
CID 16955260
2-(1,3-benzothiazol-6-ylamino)-1,3-thiazole-4-carboxylic acid
CID 107806763
2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylic acid
CID 139707658

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyanilino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(4-butoxyanilino)-1,3-thiazole-4-carboxylic acid (CID 82030619) is 2-(4-butoxyanilino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(4-butoxyanilino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(4-butoxyanilino)-1,3-thiazole-4-carboxylic acid is CCCCOc1ccc(Nc2nc(C(=O)O)cs2)cc1.
What is the InChIKey of 2-(4-butoxyanilino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is CDESPMVVUVCVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-2-3-8-19-11-6-4-10(5-7-11)15-14-16-12(9-20-14)13(17)18/h4-7,9H,2-3,8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-(4-butoxyanilino)-1,3-thiazole-4-carboxylic acid?
2-(4-butoxyanilino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 292.36 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyanilino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 82030619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).