4-[3-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid

C23H18N2O2S — CID 162757069

IUPAC4-[3-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid
SMILESCc1nc(Cc2cccnc2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C23H18N2O2S/c1-15-22(28-21(25-15)12-16-4-3-11-24-14-16)20-6-2-5-19(13-20)17-7-9-18(10-8-17)23(26)27/h2-11,13-14H,12H2,1H3,(H,26,27)
InChIKeyYJVGROQPXLPJIL-UHFFFAOYSA-N
MW386.48 g/mol
LogP5.47
Rot. Bonds5

About 4-[3-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid

4-[3-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid (PubChem CID 162757069) has the molecular formula C23H18N2O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is 4-[3-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid
PubChem CID162757069
Molecular FormulaC23H18N2O2S
Molecular Weight386.48 g/mol
Exact Mass386.11
IUPAC Name4-[3-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid
SMILESCc1nc(Cc2cccnc2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C23H18N2O2S/c1-15-22(28-21(25-15)12-16-4-3-11-24-14-16)20-6-2-5-19(13-20)17-7-9-18(10-8-17)23(26)27/h2-11,13-14H,12H2,1H3,(H,26,27)
InChIKeyYJVGROQPXLPJIL-UHFFFAOYSA-N
XLogP5.47
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.48
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid?
The IUPAC name of 4-[3-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid (CID 162757069) is 4-[3-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid?
The canonical SMILES for 4-[3-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid is Cc1nc(Cc2cccnc2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[3-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid?
The InChIKey is YJVGROQPXLPJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O2S/c1-15-22(28-21(25-15)12-16-4-3-11-24-14-16)20-6-2-5-19(13-20)17-7-9-18(10-8-17)23(26)27/h2-11,13-14H,12H2,1H3,(H,26,27).
What are the key properties of 4-[3-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid?
4-[3-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid has a molecular weight of 386.48 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid is sourced from PubChem (CID 162757069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).