ethyl 2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylate

C22H25NO4S — CID 58541179

IUPACethyl 2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CC(=O)Cc2ccc(C)cc2C(=O)C2CCCC2)n1
InChIInChI=1S/C22H25NO4S/c1-3-27-22(26)19-13-28-20(23-19)12-17(24)11-16-9-8-14(2)10-18(16)21(25)15-6-4-5-7-15/h8-10,13,15H,3-7,11-12H2,1-2H3
InChIKeyXKIRQIRDLCIMDN-UHFFFAOYSA-N
MW399.51 g/mol
LogP4.36
Rot. Bonds8

About ethyl 2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylate

ethyl 2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylate (PubChem CID 58541179) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is ethyl 2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylate
PubChem CID58541179
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Nameethyl 2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CC(=O)Cc2ccc(C)cc2C(=O)C2CCCC2)n1
InChIInChI=1S/C22H25NO4S/c1-3-27-22(26)19-13-28-20(23-19)12-17(24)11-16-9-8-14(2)10-18(16)21(25)15-6-4-5-7-15/h8-10,13,15H,3-7,11-12H2,1-2H3
InChIKeyXKIRQIRDLCIMDN-UHFFFAOYSA-N
XLogP4.36
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[2-[3-[2-(cyclohexanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetate
CID 58541276
ethyl 2-[2-[3-[4-bromo-2-(cyclopentanecarbonyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetate
CID 58541545
2-(dimethylamino)ethyl 3-[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]propanoate
CID 58541389
1-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methyl]-3-[2-(dimethylamino)ethyl]urea
CID 58541434
3-[4-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propanoic acid
CID 58541413
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-thiazol-2-yl]propan-2-one
CID 58541150
4-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methylsulfamoyl]benzoic acid
CID 58541301
ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate;hydrochloride
CID 71697793
ethyl 2-[[cyclohexanecarbonyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42768170
ethyl 2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylate
CID 115422524
ethyl 2-[3-[2-(2,3-dimethoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylate
CID 58541231
ethyl 2-[(4-methyl-2-oxo-1-pyridinyl)methyl]-1,3-thiazole-4-carboxylate
CID 75366606

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylate (CID 58541179) is ethyl 2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CC(=O)Cc2ccc(C)cc2C(=O)C2CCCC2)n1.
What is the InChIKey of ethyl 2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylate?
The InChIKey is XKIRQIRDLCIMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-3-27-22(26)19-13-28-20(23-19)12-17(24)11-16-9-8-14(2)10-18(16)21(25)15-6-4-5-7-15/h8-10,13,15H,3-7,11-12H2,1-2H3.
What are the key properties of ethyl 2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylate has a molecular weight of 399.51 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 58541179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).