3-[3-[(E)-2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethenyl]piperidin-1-yl]benzoic acid

C24H23ClN2O2S — CID 57392587

IUPAC3-[3-[(E)-2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethenyl]piperidin-1-yl]benzoic acid
SMILESCc1nc(-c2ccc(Cl)cc2)sc1/C=C/C1CCCN(c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C24H23ClN2O2S/c1-16-22(30-23(26-16)18-8-10-20(25)11-9-18)12-7-17-4-3-13-27(15-17)21-6-2-5-19(14-21)24(28)29/h2,5-12,14,17H,3-4,13,15H2,1H3,(H,28,29)/b12-7+
InChIKeyHMXSROGXEBOZQQ-KPKJPENVSA-N
MW438.98 g/mol
LogP6.40
Rot. Bonds5

About 3-[3-[(E)-2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethenyl]piperidin-1-yl]benzoic acid

3-[3-[(E)-2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethenyl]piperidin-1-yl]benzoic acid (PubChem CID 57392587) has the molecular formula C24H23ClN2O2S and a molecular weight of 438.98 g/mol. Its IUPAC name is 3-[3-[(E)-2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethenyl]piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[(E)-2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethenyl]piperidin-1-yl]benzoic acid
PubChem CID57392587
Molecular FormulaC24H23ClN2O2S
Molecular Weight438.98 g/mol
Exact Mass438.12
IUPAC Name3-[3-[(E)-2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethenyl]piperidin-1-yl]benzoic acid
SMILESCc1nc(-c2ccc(Cl)cc2)sc1/C=C/C1CCCN(c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C24H23ClN2O2S/c1-16-22(30-23(26-16)18-8-10-20(25)11-9-18)12-7-17-4-3-13-27(15-17)21-6-2-5-19(14-21)24(28)29/h2,5-12,14,17H,3-4,13,15H2,1H3,(H,28,29)/b12-7+
InChIKeyHMXSROGXEBOZQQ-KPKJPENVSA-N
XLogP6.40
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.98
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethenyl]piperidin-1-yl]benzoic acid?
The IUPAC name of 3-[3-[(E)-2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethenyl]piperidin-1-yl]benzoic acid (CID 57392587) is 3-[3-[(E)-2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethenyl]piperidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-[(E)-2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethenyl]piperidin-1-yl]benzoic acid?
The canonical SMILES for 3-[3-[(E)-2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethenyl]piperidin-1-yl]benzoic acid is Cc1nc(-c2ccc(Cl)cc2)sc1/C=C/C1CCCN(c2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[3-[(E)-2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethenyl]piperidin-1-yl]benzoic acid?
The InChIKey is HMXSROGXEBOZQQ-KPKJPENVSA-N. The full InChI is InChI=1S/C24H23ClN2O2S/c1-16-22(30-23(26-16)18-8-10-20(25)11-9-18)12-7-17-4-3-13-27(15-17)21-6-2-5-19(14-21)24(28)29/h2,5-12,14,17H,3-4,13,15H2,1H3,(H,28,29)/b12-7+.
What are the key properties of 3-[3-[(E)-2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethenyl]piperidin-1-yl]benzoic acid?
3-[3-[(E)-2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethenyl]piperidin-1-yl]benzoic acid has a molecular weight of 438.98 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethenyl]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 57392587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).