2-[(E)-2-(3-propylimidazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid

C12H13N3O2S — CID 166264391

IUPAC2-[(E)-2-(3-propylimidazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid
SMILESCCCn1cncc1/C=C/c1ncc(C(=O)O)s1
InChIInChI=1S/C12H13N3O2S/c1-2-5-15-8-13-6-9(15)3-4-11-14-7-10(18-11)12(16)17/h3-4,6-8H,2,5H2,1H3,(H,16,17)/b4-3+
InChIKeyAOWDWLJOHITRIH-ONEGZZNKSA-N
MW263.32 g/mol
LogP2.62
Rot. Bonds5

About 2-[(E)-2-(3-propylimidazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid

2-[(E)-2-(3-propylimidazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 166264391) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-[(E)-2-(3-propylimidazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-(3-propylimidazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid
PubChem CID166264391
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name2-[(E)-2-(3-propylimidazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid
SMILESCCCn1cncc1/C=C/c1ncc(C(=O)O)s1
InChIInChI=1S/C12H13N3O2S/c1-2-5-15-8-13-6-9(15)3-4-11-14-7-10(18-11)12(16)17/h3-4,6-8H,2,5H2,1H3,(H,16,17)/b4-3+
InChIKeyAOWDWLJOHITRIH-ONEGZZNKSA-N
XLogP2.62
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(3-propylimidazol-4-yl)-1,3-thiazole-5-carboxylate
CID 80573879
3-propylimidazole-4-carboxylic acid
CID 45082087
2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid
CID 66643789
2-(4-hydroxybut-1-enyl)-1,3-thiazole-5-carboxylic acid
CID 170476297
2-cyano-3-(3-propylimidazol-4-yl)prop-2-enoic acid
CID 77112342
2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-thiazole-5-carboxylic acid
CID 91641963
2-[(E)-2-(2-pyridin-3-yl-1,3-thiazol-5-yl)ethenyl]-1,3-thiazole-5-carboxylic acid
CID 167875600
2-[(3-propylimidazol-4-yl)methylidene]butan-1-amine
CID 79322815
2-[(E)-2-(3-tert-butyl-1,2-oxazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid
CID 166265837
methyl 2-(3-chloroprop-1-enyl)-1,3-thiazole-5-carboxylate
CID 169477395
2-(diethylamino)-2-(3-propylimidazol-4-yl)acetic acid
CID 66130451
1-[2-(3-ethylimidazol-4-yl)-1,3-thiazol-5-yl]ethanone
CID 66135458

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-propylimidazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(E)-2-(3-propylimidazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid (CID 166264391) is 2-[(E)-2-(3-propylimidazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-(3-propylimidazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(E)-2-(3-propylimidazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid is CCCn1cncc1/C=C/c1ncc(C(=O)O)s1.
What is the InChIKey of 2-[(E)-2-(3-propylimidazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is AOWDWLJOHITRIH-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-2-5-15-8-13-6-9(15)3-4-11-14-7-10(18-11)12(16)17/h3-4,6-8H,2,5H2,1H3,(H,16,17)/b4-3+.
What are the key properties of 2-[(E)-2-(3-propylimidazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid?
2-[(E)-2-(3-propylimidazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 263.32 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-propylimidazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 166264391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).