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

C24H16F3NO2S — CID 11626318

IUPAC2-[2-[(3,4-difluorophenyl)-phenylmethyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(C(c2ccccc2)c2ccc(F)c(F)c2)nc1-c1ccc(F)cc1
InChIInChI=1S/C24H16F3NO2S/c25-17-9-6-15(7-10-17)23-20(13-21(29)30)31-24(28-23)22(14-4-2-1-3-5-14)16-8-11-18(26)19(27)12-16/h1-12,22H,13H2,(H,29,30)
InChIKeyXCFLGUSGJLLMBZ-UHFFFAOYSA-N
MW439.46 g/mol
LogP6.03
Rot. Bonds6

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

2-[2-[(3,4-difluorophenyl)-phenylmethyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 11626318) has the molecular formula C24H16F3NO2S and a molecular weight of 439.46 g/mol. Its IUPAC name is 2-[2-[(3,4-difluorophenyl)-phenylmethyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3,4-difluorophenyl)-phenylmethyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid
PubChem CID11626318
Molecular FormulaC24H16F3NO2S
Molecular Weight439.46 g/mol
Exact Mass439.09
IUPAC Name2-[2-[(3,4-difluorophenyl)-phenylmethyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(C(c2ccccc2)c2ccc(F)c(F)c2)nc1-c1ccc(F)cc1
InChIInChI=1S/C24H16F3NO2S/c25-17-9-6-15(7-10-17)23-20(13-21(29)30)31-24(28-23)22(14-4-2-1-3-5-14)16-8-11-18(26)19(27)12-16/h1-12,22H,13H2,(H,29,30)
InChIKeyXCFLGUSGJLLMBZ-UHFFFAOYSA-N
XLogP6.03
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.46
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,4-difluorophenyl)-phenylmethyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[(3,4-difluorophenyl)-phenylmethyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid (CID 11626318) is 2-[2-[(3,4-difluorophenyl)-phenylmethyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(3,4-difluorophenyl)-phenylmethyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(3,4-difluorophenyl)-phenylmethyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid is O=C(O)Cc1sc(C(c2ccccc2)c2ccc(F)c(F)c2)nc1-c1ccc(F)cc1.
What is the InChIKey of 2-[2-[(3,4-difluorophenyl)-phenylmethyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is XCFLGUSGJLLMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3NO2S/c25-17-9-6-15(7-10-17)23-20(13-21(29)30)31-24(28-23)22(14-4-2-1-3-5-14)16-8-11-18(26)19(27)12-16/h1-12,22H,13H2,(H,29,30).
What are the key properties of 2-[2-[(3,4-difluorophenyl)-phenylmethyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid?
2-[2-[(3,4-difluorophenyl)-phenylmethyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 439.46 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,4-difluorophenyl)-phenylmethyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 11626318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).