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

C9H6N2O2S2 — CID 167897593

IUPAC2-[(E)-2-(1,3-thiazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(/C=C/c2cncs2)n1
InChIInChI=1S/C9H6N2O2S2/c12-9(13)7-4-14-8(11-7)2-1-6-3-10-5-15-6/h1-5H,(H,12,13)/b2-1+
InChIKeyHYYQVGPUVJPEGI-OWOJBTEDSA-N
MW238.29 g/mol
LogP2.47
Rot. Bonds3

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

2-[(E)-2-(1,3-thiazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 167897593) has the molecular formula C9H6N2O2S2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-[(E)-2-(1,3-thiazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-(1,3-thiazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID167897593
Molecular FormulaC9H6N2O2S2
Molecular Weight238.29 g/mol
Exact Mass237.99
IUPAC Name2-[(E)-2-(1,3-thiazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(/C=C/c2cncs2)n1
InChIInChI=1S/C9H6N2O2S2/c12-9(13)7-4-14-8(11-7)2-1-6-3-10-5-15-6/h1-5H,(H,12,13)/b2-1+
InChIKeyHYYQVGPUVJPEGI-OWOJBTEDSA-N
XLogP2.47
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-thiazol-5-yl)prop-2-enoic acid
CID 67437915
2-[(E)-2-thiophen-3-ylethenyl]-1,3-thiazole-4-carboxylic acid
CID 166178289
2-[(E)-2-[5-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]-1,3-thiazole-4-carboxylic acid
CID 167968760
2-[(E)-2-(3-cyclopropyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-1,3-thiazole-4-carboxylic acid
CID 166293139
2-[(E)-2-(1-methylbenzotriazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid
CID 167866848
2-hydrazinyl-1,3-thiazole-4-carboxylic acid
CID 15074804
2-chloro-1,3-thiazole-4-carboxylic acid;hydrochloride
CID 70024708
N,N-dimethyl-3-(1,3-thiazol-5-yl)prop-2-enamide
CID 68849301
2-[(Z)-3-(dimethylamino)-2-hydroxyprop-1-enyl]-1,3-thiazole-4-carboxylic acid
CID 135709714
2-[(Z)-prop-1-enyl]-1,3-thiazole-4-carboxamide
CID 59217959
2-[[(5-methylpyrimidin-2-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66378949
2-[(1S)-1-hydroxyethyl]-1,3-thiazole-4-carboxylic acid
CID 45103110

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1,3-thiazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(E)-2-(1,3-thiazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid (CID 167897593) is 2-[(E)-2-(1,3-thiazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-(1,3-thiazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(E)-2-(1,3-thiazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(/C=C/c2cncs2)n1.
What is the InChIKey of 2-[(E)-2-(1,3-thiazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is HYYQVGPUVJPEGI-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H6N2O2S2/c12-9(13)7-4-14-8(11-7)2-1-6-3-10-5-15-6/h1-5H,(H,12,13)/b2-1+.
What are the key properties of 2-[(E)-2-(1,3-thiazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid?
2-[(E)-2-(1,3-thiazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1,3-thiazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 167897593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).