2-[4-(4-fluorophenyl)-2-(N-(4-methylsulfonylphenyl)anilino)-1,3-thiazol-5-yl]acetic acid

C24H19FN2O4S2 — CID 16660134

IUPAC2-[4-(4-fluorophenyl)-2-(N-(4-methylsulfonylphenyl)anilino)-1,3-thiazol-5-yl]acetic acid
SMILESCS(=O)(=O)c1ccc(N(c2ccccc2)c2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)cc1
InChIInChI=1S/C24H19FN2O4S2/c1-33(30,31)20-13-11-19(12-14-20)27(18-5-3-2-4-6-18)24-26-23(21(32-24)15-22(28)29)16-7-9-17(25)10-8-16/h2-14H,15H2,1H3,(H,28,29)
InChIKeyVPQSNFVAMFFBOP-UHFFFAOYSA-N
MW482.56 g/mol
LogP5.45
Rot. Bonds7

About 2-[4-(4-fluorophenyl)-2-(N-(4-methylsulfonylphenyl)anilino)-1,3-thiazol-5-yl]acetic acid

2-[4-(4-fluorophenyl)-2-(N-(4-methylsulfonylphenyl)anilino)-1,3-thiazol-5-yl]acetic acid (PubChem CID 16660134) has the molecular formula C24H19FN2O4S2 and a molecular weight of 482.56 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-2-(N-(4-methylsulfonylphenyl)anilino)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-2-(N-(4-methylsulfonylphenyl)anilino)-1,3-thiazol-5-yl]acetic acid
PubChem CID16660134
Molecular FormulaC24H19FN2O4S2
Molecular Weight482.56 g/mol
Exact Mass482.08
IUPAC Name2-[4-(4-fluorophenyl)-2-(N-(4-methylsulfonylphenyl)anilino)-1,3-thiazol-5-yl]acetic acid
SMILESCS(=O)(=O)c1ccc(N(c2ccccc2)c2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)cc1
InChIInChI=1S/C24H19FN2O4S2/c1-33(30,31)20-13-11-19(12-14-20)27(18-5-3-2-4-6-18)24-26-23(21(32-24)15-22(28)29)16-7-9-17(25)10-8-16/h2-14H,15H2,1H3,(H,28,29)
InChIKeyVPQSNFVAMFFBOP-UHFFFAOYSA-N
XLogP5.45
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-2-(N-(4-methylsulfonylphenyl)anilino)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-(4-fluorophenyl)-2-(N-(4-methylsulfonylphenyl)anilino)-1,3-thiazol-5-yl]acetic acid (CID 16660134) is 2-[4-(4-fluorophenyl)-2-(N-(4-methylsulfonylphenyl)anilino)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-2-(N-(4-methylsulfonylphenyl)anilino)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-(4-fluorophenyl)-2-(N-(4-methylsulfonylphenyl)anilino)-1,3-thiazol-5-yl]acetic acid is CS(=O)(=O)c1ccc(N(c2ccccc2)c2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)cc1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-2-(N-(4-methylsulfonylphenyl)anilino)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is VPQSNFVAMFFBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O4S2/c1-33(30,31)20-13-11-19(12-14-20)27(18-5-3-2-4-6-18)24-26-23(21(32-24)15-22(28)29)16-7-9-17(25)10-8-16/h2-14H,15H2,1H3,(H,28,29).
What are the key properties of 2-[4-(4-fluorophenyl)-2-(N-(4-methylsulfonylphenyl)anilino)-1,3-thiazol-5-yl]acetic acid?
2-[4-(4-fluorophenyl)-2-(N-(4-methylsulfonylphenyl)anilino)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 482.56 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-2-(N-(4-methylsulfonylphenyl)anilino)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 16660134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).