5-(2-phenylethenyl)-1,3-thiazole-4-carboxylic acid

C12H9NO2S — CID 174437108

IUPAC5-(2-phenylethenyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1C=Cc1ccccc1
InChIInChI=1S/C12H9NO2S/c14-12(15)11-10(16-8-13-11)7-6-9-4-2-1-3-5-9/h1-8H,(H,14,15)
InChIKeyOYIGQDRYBYQSTO-UHFFFAOYSA-N
MW231.28 g/mol
LogP3.01
Rot. Bonds3

About 5-(2-phenylethenyl)-1,3-thiazole-4-carboxylic acid

5-(2-phenylethenyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 174437108) has the molecular formula C12H9NO2S and a molecular weight of 231.28 g/mol. Its IUPAC name is 5-(2-phenylethenyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-phenylethenyl)-1,3-thiazole-4-carboxylic acid
PubChem CID174437108
Molecular FormulaC12H9NO2S
Molecular Weight231.28 g/mol
Exact Mass231.04
IUPAC Name5-(2-phenylethenyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1C=Cc1ccccc1
InChIInChI=1S/C12H9NO2S/c14-12(15)11-10(16-8-13-11)7-6-9-4-2-1-3-5-9/h1-8H,(H,14,15)
InChIKeyOYIGQDRYBYQSTO-UHFFFAOYSA-N
XLogP3.01
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-sulfanylbut-1-enyl)-1,3-thiazole-4-carboxylic acid
CID 170478054
5-[N-methylsulfonyl-2-(2-phenylethenyl)anilino]-1,3-thiazole-4-carboxylic acid
CID 175456518
5-[4-(methylamino)but-1-enyl]-1,3-thiazole-4-carboxylic acid
CID 170495505
3-[(E)-2-phenylethenyl]pyridine-2-carboxylic acid
CID 23061534
acetic acid;stilbene
CID 172803728
5-[(E)-2-phenylethenyl]-2H-triazole-4-carboxylic acid
CID 139449286
5-(2-tritylsulfanylethenyl)-1,3-thiazole-4-carboxamide
CID 68598433
5-benzamido-1,3-thiazole-4-carboxylic acid
CID 69246207
5-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid
CID 117214552
5-(2,6-dimethylphenyl)-1,3-thiazole-4-carboxylic acid
CID 106510392
5-(2,3-dihydro-1H-inden-2-ylamino)-1,3-thiazole-4-carboxylic acid
CID 107853950
methyl 5-[(E)-2-tritylsulfanylethenyl]-1,3-thiazole-4-carboxylate
CID 68598838

Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylethenyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(2-phenylethenyl)-1,3-thiazole-4-carboxylic acid (CID 174437108) is 5-(2-phenylethenyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-phenylethenyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(2-phenylethenyl)-1,3-thiazole-4-carboxylic acid is O=C(O)c1ncsc1C=Cc1ccccc1.
What is the InChIKey of 5-(2-phenylethenyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is OYIGQDRYBYQSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2S/c14-12(15)11-10(16-8-13-11)7-6-9-4-2-1-3-5-9/h1-8H,(H,14,15).
What are the key properties of 5-(2-phenylethenyl)-1,3-thiazole-4-carboxylic acid?
5-(2-phenylethenyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 231.28 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethenyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 174437108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).