2-[4-(4-fluorophenyl)-2-[(4-methoxyphenyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid

C25H20FNO3S — CID 11697751

IUPAC2-[4-(4-fluorophenyl)-2-[(4-methoxyphenyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid
SMILESCOc1ccc(C(c2ccccc2)c2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)cc1
InChIInChI=1S/C25H20FNO3S/c1-30-20-13-9-17(10-14-20)23(16-5-3-2-4-6-16)25-27-24(21(31-25)15-22(28)29)18-7-11-19(26)12-8-18/h2-14,23H,15H2,1H3,(H,28,29)
InChIKeyFONANTIGBWSYGE-UHFFFAOYSA-N
MW433.50 g/mol
LogP5.77
Rot. Bonds7

About 2-[4-(4-fluorophenyl)-2-[(4-methoxyphenyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid

2-[4-(4-fluorophenyl)-2-[(4-methoxyphenyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid (PubChem CID 11697751) has the molecular formula C25H20FNO3S and a molecular weight of 433.50 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-2-[(4-methoxyphenyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-2-[(4-methoxyphenyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid
PubChem CID11697751
Molecular FormulaC25H20FNO3S
Molecular Weight433.50 g/mol
Exact Mass433.11
IUPAC Name2-[4-(4-fluorophenyl)-2-[(4-methoxyphenyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid
SMILESCOc1ccc(C(c2ccccc2)c2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)cc1
InChIInChI=1S/C25H20FNO3S/c1-30-20-13-9-17(10-14-20)23(16-5-3-2-4-6-16)25-27-24(21(31-25)15-22(28)29)18-7-11-19(26)12-8-18/h2-14,23H,15H2,1H3,(H,28,29)
InChIKeyFONANTIGBWSYGE-UHFFFAOYSA-N
XLogP5.77
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-2-[(4-methoxyphenyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-(4-fluorophenyl)-2-[(4-methoxyphenyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid (CID 11697751) is 2-[4-(4-fluorophenyl)-2-[(4-methoxyphenyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-2-[(4-methoxyphenyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-(4-fluorophenyl)-2-[(4-methoxyphenyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid is COc1ccc(C(c2ccccc2)c2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)cc1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-2-[(4-methoxyphenyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid?
The InChIKey is FONANTIGBWSYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO3S/c1-30-20-13-9-17(10-14-20)23(16-5-3-2-4-6-16)25-27-24(21(31-25)15-22(28)29)18-7-11-19(26)12-8-18/h2-14,23H,15H2,1H3,(H,28,29).
What are the key properties of 2-[4-(4-fluorophenyl)-2-[(4-methoxyphenyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid?
2-[4-(4-fluorophenyl)-2-[(4-methoxyphenyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid has a molecular weight of 433.50 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-2-[(4-methoxyphenyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 11697751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).