2-[4-(4-chloro-3-fluorophenyl)-2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]acetic acid

C20H17ClFNO3S — CID 16660935

IUPAC2-[4-(4-chloro-3-fluorophenyl)-2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]acetic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3ccc(Cl)c(F)c3)c(CC(=O)O)s2)cc1
InChIInChI=1S/C20H17ClFNO3S/c1-11(2)26-14-6-3-12(4-7-14)20-23-19(17(27-20)10-18(24)25)13-5-8-15(21)16(22)9-13/h3-9,11H,10H2,1-2H3,(H,24,25)
InChIKeyHAUVSBCSNNHSAJ-UHFFFAOYSA-N
MW405.88 g/mol
LogP5.68
Rot. Bonds6

About 2-[4-(4-chloro-3-fluorophenyl)-2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]acetic acid

2-[4-(4-chloro-3-fluorophenyl)-2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 16660935) has the molecular formula C20H17ClFNO3S and a molecular weight of 405.88 g/mol. Its IUPAC name is 2-[4-(4-chloro-3-fluorophenyl)-2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chloro-3-fluorophenyl)-2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]acetic acid
PubChem CID16660935
Molecular FormulaC20H17ClFNO3S
Molecular Weight405.88 g/mol
Exact Mass405.06
IUPAC Name2-[4-(4-chloro-3-fluorophenyl)-2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]acetic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3ccc(Cl)c(F)c3)c(CC(=O)O)s2)cc1
InChIInChI=1S/C20H17ClFNO3S/c1-11(2)26-14-6-3-12(4-7-14)20-23-19(17(27-20)10-18(24)25)13-5-8-15(21)16(22)9-13/h3-9,11H,10H2,1-2H3,(H,24,25)
InChIKeyHAUVSBCSNNHSAJ-UHFFFAOYSA-N
XLogP5.68
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.88
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-3-fluorophenyl)-2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-(4-chloro-3-fluorophenyl)-2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]acetic acid (CID 16660935) is 2-[4-(4-chloro-3-fluorophenyl)-2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-chloro-3-fluorophenyl)-2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-(4-chloro-3-fluorophenyl)-2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]acetic acid is CC(C)Oc1ccc(-c2nc(-c3ccc(Cl)c(F)c3)c(CC(=O)O)s2)cc1.
What is the InChIKey of 2-[4-(4-chloro-3-fluorophenyl)-2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is HAUVSBCSNNHSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFNO3S/c1-11(2)26-14-6-3-12(4-7-14)20-23-19(17(27-20)10-18(24)25)13-5-8-15(21)16(22)9-13/h3-9,11H,10H2,1-2H3,(H,24,25).
What are the key properties of 2-[4-(4-chloro-3-fluorophenyl)-2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]acetic acid?
2-[4-(4-chloro-3-fluorophenyl)-2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 405.88 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-3-fluorophenyl)-2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 16660935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).