ethyl 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-thiazol-4-yl]benzoate

C24H25NO4S — CID 21360937

IUPACethyl 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-thiazol-4-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2csc(-c3ccc(OC)c(OC4CCCC4)c3)n2)c1
InChIInChI=1S/C24H25NO4S/c1-3-28-24(26)18-8-6-7-16(13-18)20-15-30-23(25-20)17-11-12-21(27-2)22(14-17)29-19-9-4-5-10-19/h6-8,11-15,19H,3-5,9-10H2,1-2H3
InChIKeyOGRCROFPOOSFJT-UHFFFAOYSA-N
MW423.53 g/mol
LogP5.98
Rot. Bonds7

About ethyl 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-thiazol-4-yl]benzoate

ethyl 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-thiazol-4-yl]benzoate (PubChem CID 21360937) has the molecular formula C24H25NO4S and a molecular weight of 423.53 g/mol. Its IUPAC name is ethyl 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-thiazol-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-thiazol-4-yl]benzoate
PubChem CID21360937
Molecular FormulaC24H25NO4S
Molecular Weight423.53 g/mol
Exact Mass423.15
IUPAC Nameethyl 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-thiazol-4-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2csc(-c3ccc(OC)c(OC4CCCC4)c3)n2)c1
InChIInChI=1S/C24H25NO4S/c1-3-28-24(26)18-8-6-7-16(13-18)20-15-30-23(25-20)17-11-12-21(27-2)22(14-17)29-19-9-4-5-10-19/h6-8,11-15,19H,3-5,9-10H2,1-2H3
InChIKeyOGRCROFPOOSFJT-UHFFFAOYSA-N
XLogP5.98
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.53
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-cyclohexyloxy-4-methoxyphenyl)-4-pyridin-4-yl-1,3-thiazole
CID 142221430
diethyl 4-[3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70415718
methyl 3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzoate
CID 18613878
ethyl 1-(3-cyclopentyloxy-4-methoxyphenyl)pyrazole-4-carboxylate
CID 67586843
diethyl 4-[3-[4-(3-acetamido-4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54320234
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 3-fluorobenzoate
CID 7758579
2-(3,4-dimethoxyphenyl)-4-phenyl-1,3-thiazole
CID 1147052
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516068
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl naphthalene-2-carboxylate
CID 7697717
ethyl 4-amino-3-cyclohexyloxybenzoate
CID 82796678
2-(3-cyclohexyloxy-4-methylphenyl)-4-pyridin-4-yl-1,3-thiazole
CID 142900158
bis[2-(3-cyclopentyloxy-4-methoxyphenyl)phenyl]methanone
CID 67693091

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-thiazol-4-yl]benzoate?
The IUPAC name of ethyl 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-thiazol-4-yl]benzoate (CID 21360937) is ethyl 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-thiazol-4-yl]benzoate.
What is the SMILES notation for ethyl 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-thiazol-4-yl]benzoate?
The canonical SMILES for ethyl 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-thiazol-4-yl]benzoate is CCOC(=O)c1cccc(-c2csc(-c3ccc(OC)c(OC4CCCC4)c3)n2)c1.
What is the InChIKey of ethyl 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-thiazol-4-yl]benzoate?
The InChIKey is OGRCROFPOOSFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4S/c1-3-28-24(26)18-8-6-7-16(13-18)20-15-30-23(25-20)17-11-12-21(27-2)22(14-17)29-19-9-4-5-10-19/h6-8,11-15,19H,3-5,9-10H2,1-2H3.
What are the key properties of ethyl 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-thiazol-4-yl]benzoate?
ethyl 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-thiazol-4-yl]benzoate has a molecular weight of 423.53 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-thiazol-4-yl]benzoate is sourced from PubChem (CID 21360937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).