4-[3-(2-benzyl-4-methyl-1,3-thiazol-5-yl)phenyl]-5-fluoro-2-hydroxybenzoic acid

C24H18FNO3S — CID 162757207

IUPAC4-[3-(2-benzyl-4-methyl-1,3-thiazol-5-yl)phenyl]-5-fluoro-2-hydroxybenzoic acid
SMILESCc1nc(Cc2ccccc2)sc1-c1cccc(-c2cc(O)c(C(=O)O)cc2F)c1
InChIInChI=1S/C24H18FNO3S/c1-14-23(30-22(26-14)10-15-6-3-2-4-7-15)17-9-5-8-16(11-17)18-13-21(27)19(24(28)29)12-20(18)25/h2-9,11-13,27H,10H2,1H3,(H,28,29)
InChIKeyXABUJFRVGLQUCM-UHFFFAOYSA-N
MW419.48 g/mol
LogP5.92
Rot. Bonds5

About 4-[3-(2-benzyl-4-methyl-1,3-thiazol-5-yl)phenyl]-5-fluoro-2-hydroxybenzoic acid

4-[3-(2-benzyl-4-methyl-1,3-thiazol-5-yl)phenyl]-5-fluoro-2-hydroxybenzoic acid (PubChem CID 162757207) has the molecular formula C24H18FNO3S and a molecular weight of 419.48 g/mol. Its IUPAC name is 4-[3-(2-benzyl-4-methyl-1,3-thiazol-5-yl)phenyl]-5-fluoro-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[3-(2-benzyl-4-methyl-1,3-thiazol-5-yl)phenyl]-5-fluoro-2-hydroxybenzoic acid
PubChem CID162757207
Molecular FormulaC24H18FNO3S
Molecular Weight419.48 g/mol
Exact Mass419.10
IUPAC Name4-[3-(2-benzyl-4-methyl-1,3-thiazol-5-yl)phenyl]-5-fluoro-2-hydroxybenzoic acid
SMILESCc1nc(Cc2ccccc2)sc1-c1cccc(-c2cc(O)c(C(=O)O)cc2F)c1
InChIInChI=1S/C24H18FNO3S/c1-14-23(30-22(26-14)10-15-6-3-2-4-7-15)17-9-5-8-16(11-17)18-13-21(27)19(24(28)29)12-20(18)25/h2-9,11-13,27H,10H2,1H3,(H,28,29)
InChIKeyXABUJFRVGLQUCM-UHFFFAOYSA-N
XLogP5.92
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

US20230348450, Example 251
CID 162757020
US20230348450, Example 259
CID 162757046
US20230348450, Example 162
CID 162757070
US20230348450, Example 254
CID 162757098
US20230348450, Example 99
CID 162757141
US20230348450, Example 165
CID 162757283
US20230348450, Example 320
CID 162757111
US20230348450, Example 312
CID 162757128
US20230348450, Example 292
CID 162757217
US20230348450, Example 104
CID 162757295
US20230348450, Example 317
CID 162757311
US20230348450, Example 257
CID 162757019

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-benzyl-4-methyl-1,3-thiazol-5-yl)phenyl]-5-fluoro-2-hydroxybenzoic acid?
The IUPAC name of 4-[3-(2-benzyl-4-methyl-1,3-thiazol-5-yl)phenyl]-5-fluoro-2-hydroxybenzoic acid (CID 162757207) is 4-[3-(2-benzyl-4-methyl-1,3-thiazol-5-yl)phenyl]-5-fluoro-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[3-(2-benzyl-4-methyl-1,3-thiazol-5-yl)phenyl]-5-fluoro-2-hydroxybenzoic acid?
The canonical SMILES for 4-[3-(2-benzyl-4-methyl-1,3-thiazol-5-yl)phenyl]-5-fluoro-2-hydroxybenzoic acid is Cc1nc(Cc2ccccc2)sc1-c1cccc(-c2cc(O)c(C(=O)O)cc2F)c1.
What is the InChIKey of 4-[3-(2-benzyl-4-methyl-1,3-thiazol-5-yl)phenyl]-5-fluoro-2-hydroxybenzoic acid?
The InChIKey is XABUJFRVGLQUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FNO3S/c1-14-23(30-22(26-14)10-15-6-3-2-4-7-15)17-9-5-8-16(11-17)18-13-21(27)19(24(28)29)12-20(18)25/h2-9,11-13,27H,10H2,1H3,(H,28,29).
What are the key properties of 4-[3-(2-benzyl-4-methyl-1,3-thiazol-5-yl)phenyl]-5-fluoro-2-hydroxybenzoic acid?
4-[3-(2-benzyl-4-methyl-1,3-thiazol-5-yl)phenyl]-5-fluoro-2-hydroxybenzoic acid has a molecular weight of 419.48 g/mol, XLogP of 5.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-benzyl-4-methyl-1,3-thiazol-5-yl)phenyl]-5-fluoro-2-hydroxybenzoic acid is sourced from PubChem (CID 162757207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).