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

C24H18FNO3S — CID 162757295

IUPAC4-[3-[2-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid
SMILESCc1nc(Cc2ccccc2F)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C24H18FNO3S/c1-14-23(30-22(26-14)13-17-5-2-3-8-20(17)25)18-7-4-6-15(11-18)16-9-10-19(24(28)29)21(27)12-16/h2-12,27H,13H2,1H3,(H,28,29)
InChIKeyLMJPODFFCKOSNA-UHFFFAOYSA-N
MW419.48 g/mol
LogP5.92
Rot. Bonds5

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

4-[3-[2-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid (PubChem CID 162757295) has the molecular formula C24H18FNO3S and a molecular weight of 419.48 g/mol. Its IUPAC name is 4-[3-[2-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[3-[2-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid
PubChem CID162757295
Molecular FormulaC24H18FNO3S
Molecular Weight419.48 g/mol
Exact Mass419.10
IUPAC Name4-[3-[2-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid
SMILESCc1nc(Cc2ccccc2F)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C24H18FNO3S/c1-14-23(30-22(26-14)13-17-5-2-3-8-20(17)25)18-7-4-6-15(11-18)16-9-10-19(24(28)29)21(27)12-16/h2-12,27H,13H2,1H3,(H,28,29)
InChIKeyLMJPODFFCKOSNA-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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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[3-[2-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid (CID 162757295) is 4-[3-[2-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[3-[2-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[3-[2-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid is Cc1nc(Cc2ccccc2F)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1.
What is the InChIKey of 4-[3-[2-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid?
The InChIKey is LMJPODFFCKOSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FNO3S/c1-14-23(30-22(26-14)13-17-5-2-3-8-20(17)25)18-7-4-6-15(11-18)16-9-10-19(24(28)29)21(27)12-16/h2-12,27H,13H2,1H3,(H,28,29).
What are the key properties of 4-[3-[2-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid?
4-[3-[2-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-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-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 162757295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).