2-[4-(4-chlorophenyl)-2-[cyclohexyl(phenyl)methyl]-1,3-thiazol-5-yl]acetic acid

C24H24ClNO2S — CID 46230147

IUPAC2-[4-(4-chlorophenyl)-2-[cyclohexyl(phenyl)methyl]-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(C(c2ccccc2)C2CCCCC2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C24H24ClNO2S/c25-19-13-11-18(12-14-19)23-20(15-21(27)28)29-24(26-23)22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1,3-4,7-8,11-14,17,22H,2,5-6,9-10,15H2,(H,27,28)
InChIKeyMXGOWUYGDYVRFT-UHFFFAOYSA-N
MW425.98 g/mol
LogP6.80
Rot. Bonds6

About 2-[4-(4-chlorophenyl)-2-[cyclohexyl(phenyl)methyl]-1,3-thiazol-5-yl]acetic acid

2-[4-(4-chlorophenyl)-2-[cyclohexyl(phenyl)methyl]-1,3-thiazol-5-yl]acetic acid (PubChem CID 46230147) has the molecular formula C24H24ClNO2S and a molecular weight of 425.98 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-2-[cyclohexyl(phenyl)methyl]-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-2-[cyclohexyl(phenyl)methyl]-1,3-thiazol-5-yl]acetic acid
PubChem CID46230147
Molecular FormulaC24H24ClNO2S
Molecular Weight425.98 g/mol
Exact Mass425.12
IUPAC Name2-[4-(4-chlorophenyl)-2-[cyclohexyl(phenyl)methyl]-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(C(c2ccccc2)C2CCCCC2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C24H24ClNO2S/c25-19-13-11-18(12-14-19)23-20(15-21(27)28)29-24(26-23)22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1,3-4,7-8,11-14,17,22H,2,5-6,9-10,15H2,(H,27,28)
InChIKeyMXGOWUYGDYVRFT-UHFFFAOYSA-N
XLogP6.80
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.98
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-2-[cyclohexyl(phenyl)methyl]-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)-2-[cyclohexyl(phenyl)methyl]-1,3-thiazol-5-yl]acetic acid (CID 46230147) is 2-[4-(4-chlorophenyl)-2-[cyclohexyl(phenyl)methyl]-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-2-[cyclohexyl(phenyl)methyl]-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)-2-[cyclohexyl(phenyl)methyl]-1,3-thiazol-5-yl]acetic acid is O=C(O)Cc1sc(C(c2ccccc2)C2CCCCC2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-2-[cyclohexyl(phenyl)methyl]-1,3-thiazol-5-yl]acetic acid?
The InChIKey is MXGOWUYGDYVRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO2S/c25-19-13-11-18(12-14-19)23-20(15-21(27)28)29-24(26-23)22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1,3-4,7-8,11-14,17,22H,2,5-6,9-10,15H2,(H,27,28).
What are the key properties of 2-[4-(4-chlorophenyl)-2-[cyclohexyl(phenyl)methyl]-1,3-thiazol-5-yl]acetic acid?
2-[4-(4-chlorophenyl)-2-[cyclohexyl(phenyl)methyl]-1,3-thiazol-5-yl]acetic acid has a molecular weight of 425.98 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-2-[cyclohexyl(phenyl)methyl]-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 46230147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).