ethyl 1-[4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-3-oxobutyl]cyclohexane-1-carboxylate

C23H28ClNO3S — CID 71189576

IUPACethyl 1-[4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-3-oxobutyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CCC(=O)Cc2nc(-c3ccc(Cl)cc3)sc2C)CCCCC1
InChIInChI=1S/C23H28ClNO3S/c1-3-28-22(27)23(12-5-4-6-13-23)14-11-19(26)15-20-16(2)29-21(25-20)17-7-9-18(24)10-8-17/h7-10H,3-6,11-15H2,1-2H3
InChIKeyLUSNISWSHKNJNE-UHFFFAOYSA-N
MW434.00 g/mol
LogP6.18
Rot. Bonds8

About ethyl 1-[4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-3-oxobutyl]cyclohexane-1-carboxylate

ethyl 1-[4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-3-oxobutyl]cyclohexane-1-carboxylate (PubChem CID 71189576) has the molecular formula C23H28ClNO3S and a molecular weight of 434.00 g/mol. Its IUPAC name is ethyl 1-[4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-3-oxobutyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-3-oxobutyl]cyclohexane-1-carboxylate
PubChem CID71189576
Molecular FormulaC23H28ClNO3S
Molecular Weight434.00 g/mol
Exact Mass433.15
IUPAC Nameethyl 1-[4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-3-oxobutyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CCC(=O)Cc2nc(-c3ccc(Cl)cc3)sc2C)CCCCC1
InChIInChI=1S/C23H28ClNO3S/c1-3-28-22(27)23(12-5-4-6-13-23)14-11-19(26)15-20-16(2)29-21(25-20)17-7-9-18(24)10-8-17/h7-10H,3-6,11-15H2,1-2H3
InChIKeyLUSNISWSHKNJNE-UHFFFAOYSA-N
XLogP6.18
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.00
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-3-oxobutyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-3-oxobutyl]cyclohexane-1-carboxylate (CID 71189576) is ethyl 1-[4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-3-oxobutyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-3-oxobutyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-3-oxobutyl]cyclohexane-1-carboxylate is CCOC(=O)C1(CCC(=O)Cc2nc(-c3ccc(Cl)cc3)sc2C)CCCCC1.
What is the InChIKey of ethyl 1-[4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-3-oxobutyl]cyclohexane-1-carboxylate?
The InChIKey is LUSNISWSHKNJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO3S/c1-3-28-22(27)23(12-5-4-6-13-23)14-11-19(26)15-20-16(2)29-21(25-20)17-7-9-18(24)10-8-17/h7-10H,3-6,11-15H2,1-2H3.
What are the key properties of ethyl 1-[4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-3-oxobutyl]cyclohexane-1-carboxylate?
ethyl 1-[4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-3-oxobutyl]cyclohexane-1-carboxylate has a molecular weight of 434.00 g/mol, XLogP of 6.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-3-oxobutyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 71189576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).