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

C24H15F4NO2S — CID 11496258

IUPAC2-[2-[bis(4-fluorophenyl)methyl]-4-(3,4-difluorophenyl)-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccc(F)c(F)c1
InChIInChI=1S/C24H15F4NO2S/c25-16-6-1-13(2-7-16)22(14-3-8-17(26)9-4-14)24-29-23(20(32-24)12-21(30)31)15-5-10-18(27)19(28)11-15/h1-11,22H,12H2,(H,30,31)
InChIKeyPMKHRUSPKPZZRI-UHFFFAOYSA-N
MW457.45 g/mol
LogP6.17
Rot. Bonds6

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

2-[2-[bis(4-fluorophenyl)methyl]-4-(3,4-difluorophenyl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 11496258) has the molecular formula C24H15F4NO2S and a molecular weight of 457.45 g/mol. Its IUPAC name is 2-[2-[bis(4-fluorophenyl)methyl]-4-(3,4-difluorophenyl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(4-fluorophenyl)methyl]-4-(3,4-difluorophenyl)-1,3-thiazol-5-yl]acetic acid
PubChem CID11496258
Molecular FormulaC24H15F4NO2S
Molecular Weight457.45 g/mol
Exact Mass457.08
IUPAC Name2-[2-[bis(4-fluorophenyl)methyl]-4-(3,4-difluorophenyl)-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccc(F)c(F)c1
InChIInChI=1S/C24H15F4NO2S/c25-16-6-1-13(2-7-16)22(14-3-8-17(26)9-4-14)24-29-23(20(32-24)12-21(30)31)15-5-10-18(27)19(28)11-15/h1-11,22H,12H2,(H,30,31)
InChIKeyPMKHRUSPKPZZRI-UHFFFAOYSA-N
XLogP6.17
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.45
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(4-fluorophenyl)methyl]-4-(3,4-difluorophenyl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[bis(4-fluorophenyl)methyl]-4-(3,4-difluorophenyl)-1,3-thiazol-5-yl]acetic acid (CID 11496258) is 2-[2-[bis(4-fluorophenyl)methyl]-4-(3,4-difluorophenyl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[bis(4-fluorophenyl)methyl]-4-(3,4-difluorophenyl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[bis(4-fluorophenyl)methyl]-4-(3,4-difluorophenyl)-1,3-thiazol-5-yl]acetic acid is O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccc(F)c(F)c1.
What is the InChIKey of 2-[2-[bis(4-fluorophenyl)methyl]-4-(3,4-difluorophenyl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is PMKHRUSPKPZZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F4NO2S/c25-16-6-1-13(2-7-16)22(14-3-8-17(26)9-4-14)24-29-23(20(32-24)12-21(30)31)15-5-10-18(27)19(28)11-15/h1-11,22H,12H2,(H,30,31).
What are the key properties of 2-[2-[bis(4-fluorophenyl)methyl]-4-(3,4-difluorophenyl)-1,3-thiazol-5-yl]acetic acid?
2-[2-[bis(4-fluorophenyl)methyl]-4-(3,4-difluorophenyl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 457.45 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(4-fluorophenyl)methyl]-4-(3,4-difluorophenyl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 11496258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).