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

C24H17F2NO2S — CID 11531874

IUPAC2-[2-benzhydryl-4-(3,4-difluorophenyl)-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(C(c2ccccc2)c2ccccc2)nc1-c1ccc(F)c(F)c1
InChIInChI=1S/C24H17F2NO2S/c25-18-12-11-17(13-19(18)26)23-20(14-21(28)29)30-24(27-23)22(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,22H,14H2,(H,28,29)
InChIKeyVZONOYMJTLNJGC-UHFFFAOYSA-N
MW421.47 g/mol
LogP5.90
Rot. Bonds6

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

2-[2-benzhydryl-4-(3,4-difluorophenyl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 11531874) has the molecular formula C24H17F2NO2S and a molecular weight of 421.47 g/mol. Its IUPAC name is 2-[2-benzhydryl-4-(3,4-difluorophenyl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-benzhydryl-4-(3,4-difluorophenyl)-1,3-thiazol-5-yl]acetic acid
PubChem CID11531874
Molecular FormulaC24H17F2NO2S
Molecular Weight421.47 g/mol
Exact Mass421.09
IUPAC Name2-[2-benzhydryl-4-(3,4-difluorophenyl)-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(C(c2ccccc2)c2ccccc2)nc1-c1ccc(F)c(F)c1
InChIInChI=1S/C24H17F2NO2S/c25-18-12-11-17(13-19(18)26)23-20(14-21(28)29)30-24(27-23)22(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,22H,14H2,(H,28,29)
InChIKeyVZONOYMJTLNJGC-UHFFFAOYSA-N
XLogP5.90
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.47
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-benzhydryl-4-(3,4-difluorophenyl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-benzhydryl-4-(3,4-difluorophenyl)-1,3-thiazol-5-yl]acetic acid (CID 11531874) is 2-[2-benzhydryl-4-(3,4-difluorophenyl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-benzhydryl-4-(3,4-difluorophenyl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-benzhydryl-4-(3,4-difluorophenyl)-1,3-thiazol-5-yl]acetic acid is O=C(O)Cc1sc(C(c2ccccc2)c2ccccc2)nc1-c1ccc(F)c(F)c1.
What is the InChIKey of 2-[2-benzhydryl-4-(3,4-difluorophenyl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is VZONOYMJTLNJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2NO2S/c25-18-12-11-17(13-19(18)26)23-20(14-21(28)29)30-24(27-23)22(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,22H,14H2,(H,28,29).
What are the key properties of 2-[2-benzhydryl-4-(3,4-difluorophenyl)-1,3-thiazol-5-yl]acetic acid?
2-[2-benzhydryl-4-(3,4-difluorophenyl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 421.47 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-benzhydryl-4-(3,4-difluorophenyl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 11531874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).