2-cyclohexa-1,5-dien-1-yl-1,3-thiazole-4-carboxylic acid

C10H9NO2S — CID 53426015

IUPAC2-cyclohexa-1,5-dien-1-yl-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(C2=CCCC=C2)n1
InChIInChI=1S/C10H9NO2S/c12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h2,4-6H,1,3H2,(H,12,13)
InChIKeyCQPYFBNRQQXNGB-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.57
Rot. Bonds2

About 2-cyclohexa-1,5-dien-1-yl-1,3-thiazole-4-carboxylic acid

2-cyclohexa-1,5-dien-1-yl-1,3-thiazole-4-carboxylic acid (PubChem CID 53426015) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-1,3-thiazole-4-carboxylic acid
PubChem CID53426015
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name2-cyclohexa-1,5-dien-1-yl-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(C2=CCCC=C2)n1
InChIInChI=1S/C10H9NO2S/c12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h2,4-6H,1,3H2,(H,12,13)
InChIKeyCQPYFBNRQQXNGB-UHFFFAOYSA-N
XLogP2.57
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-1,3-thiazole-4-carboxylic acid (CID 53426015) is 2-cyclohexa-1,5-dien-1-yl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(C2=CCCC=C2)n1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-1,3-thiazole-4-carboxylic acid?
The InChIKey is CQPYFBNRQQXNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h2,4-6H,1,3H2,(H,12,13).
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-1,3-thiazole-4-carboxylic acid?
2-cyclohexa-1,5-dien-1-yl-1,3-thiazole-4-carboxylic acid has a molecular weight of 207.25 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 53426015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).