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

C14H16N2O2S — CID 79024050

IUPAC2-(4-butylanilino)-1,3-thiazole-4-carboxylic acid
SMILESCCCCc1ccc(Nc2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C14H16N2O2S/c1-2-3-4-10-5-7-11(8-6-10)15-14-16-12(9-19-14)13(17)18/h5-9H,2-4H2,1H3,(H,15,16)(H,17,18)
InChIKeyRZCGHJVRXRCWFP-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.93
Rot. Bonds6

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

2-(4-butylanilino)-1,3-thiazole-4-carboxylic acid (PubChem CID 79024050) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-(4-butylanilino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-butylanilino)-1,3-thiazole-4-carboxylic acid
PubChem CID79024050
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-(4-butylanilino)-1,3-thiazole-4-carboxylic acid
SMILESCCCCc1ccc(Nc2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C14H16N2O2S/c1-2-3-4-10-5-7-11(8-6-10)15-14-16-12(9-19-14)13(17)18/h5-9H,2-4H2,1H3,(H,15,16)(H,17,18)
InChIKeyRZCGHJVRXRCWFP-UHFFFAOYSA-N
XLogP3.93
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-butoxyanilino)-1,3-thiazole-4-carboxylic acid
CID 82030619
2-(2-anilino-1,3-thiazol-4-yl)-N-(4-butylphenyl)acetamide
CID 30940399
2-(4-tert-butylanilino)-1,3-thiazole-4-carboxylic acid
CID 79023863
2-(4-ethoxycarbonylanilino)-1,3-thiazole-4-carboxylic acid
CID 82030598
2-(4-butylanilino)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115423504
6-(4-butylanilino)pyrazine-2-carboxylic acid
CID 66457204
2-(3,4-dimethylanilino)-1,3-thiazole-4-carboxylic acid
CID 79024072
N-butyl-2-(4-methylanilino)-1,3-thiazole-4-carboxamide
CID 3974707
2-[4-(1,2,4-triazol-1-ylmethyl)anilino]-1,3-thiazole-4-carboxylic acid
CID 45494701
2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylic acid
CID 139707658
4-benzyl-N-(4-heptylphenyl)-1,3-thiazol-2-amine
CID 58791246
1-(2-anilino-1,3-thiazol-4-yl)propan-1-one
CID 58966318

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylanilino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(4-butylanilino)-1,3-thiazole-4-carboxylic acid (CID 79024050) is 2-(4-butylanilino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(4-butylanilino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(4-butylanilino)-1,3-thiazole-4-carboxylic acid is CCCCc1ccc(Nc2nc(C(=O)O)cs2)cc1.
What is the InChIKey of 2-(4-butylanilino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is RZCGHJVRXRCWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-2-3-4-10-5-7-11(8-6-10)15-14-16-12(9-19-14)13(17)18/h5-9H,2-4H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-(4-butylanilino)-1,3-thiazole-4-carboxylic acid?
2-(4-butylanilino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 276.36 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylanilino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 79024050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).