2-(3-cyano-1-methoxy-4-phenylcyclohexa-2,5-dien-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid

C19H16N2O3S — CID 67512847

IUPAC2-(3-cyano-1-methoxy-4-phenylcyclohexa-2,5-dien-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCOC1(c2nc(C)c(C(=O)O)s2)C=CC(c2ccccc2)C(C#N)=C1
InChIInChI=1S/C19H16N2O3S/c1-12-16(17(22)23)25-18(21-12)19(24-2)9-8-15(14(10-19)11-20)13-6-4-3-5-7-13/h3-10,15H,1-2H3,(H,22,23)
InChIKeyCQQPZULNIREKRL-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.80
Rot. Bonds4

About 2-(3-cyano-1-methoxy-4-phenylcyclohexa-2,5-dien-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid

2-(3-cyano-1-methoxy-4-phenylcyclohexa-2,5-dien-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 67512847) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is 2-(3-cyano-1-methoxy-4-phenylcyclohexa-2,5-dien-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-cyano-1-methoxy-4-phenylcyclohexa-2,5-dien-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID67512847
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Name2-(3-cyano-1-methoxy-4-phenylcyclohexa-2,5-dien-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCOC1(c2nc(C)c(C(=O)O)s2)C=CC(c2ccccc2)C(C#N)=C1
InChIInChI=1S/C19H16N2O3S/c1-12-16(17(22)23)25-18(21-12)19(24-2)9-8-15(14(10-19)11-20)13-6-4-3-5-7-13/h3-10,15H,1-2H3,(H,22,23)
InChIKeyCQQPZULNIREKRL-UHFFFAOYSA-N
XLogP3.80
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(2-methylbutoxy)-6-phenylcyclohexa-1,4-diene-1,3-dicarbonitrile
CID 18328394
4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid;hydrochloride
CID 18593832
2-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 81054024
4-methyl-2-(1-methylcyclopentyl)-1,3-thiazole-5-carboxylic acid
CID 115035110
2-[(2-methoxyphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 53263581
2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 66355706
ethyl 2-[[(6-cyano-2-pyridinyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 154834049
2-(2-bromophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 43155311
4-methyl-2-[[(2-methylphenyl)carbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63630189
4-methyl-2-[(4-phenylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid
CID 4980797
2-[(2-ethoxyphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4980798
2-[(N-benzylanilino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 39160889

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-1-methoxy-4-phenylcyclohexa-2,5-dien-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(3-cyano-1-methoxy-4-phenylcyclohexa-2,5-dien-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 67512847) is 2-(3-cyano-1-methoxy-4-phenylcyclohexa-2,5-dien-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-cyano-1-methoxy-4-phenylcyclohexa-2,5-dien-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(3-cyano-1-methoxy-4-phenylcyclohexa-2,5-dien-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid is COC1(c2nc(C)c(C(=O)O)s2)C=CC(c2ccccc2)C(C#N)=C1.
What is the InChIKey of 2-(3-cyano-1-methoxy-4-phenylcyclohexa-2,5-dien-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is CQQPZULNIREKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-12-16(17(22)23)25-18(21-12)19(24-2)9-8-15(14(10-19)11-20)13-6-4-3-5-7-13/h3-10,15H,1-2H3,(H,22,23).
What are the key properties of 2-(3-cyano-1-methoxy-4-phenylcyclohexa-2,5-dien-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(3-cyano-1-methoxy-4-phenylcyclohexa-2,5-dien-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 352.42 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-1-methoxy-4-phenylcyclohexa-2,5-dien-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 67512847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).