2-[2-[[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-(2,3,4,5,6-pentafluorophenyl)ethyl]sulfanylmethyl]phenoxy]acetic acid

C28H19F8NO3S2 — CID 87802308

IUPAC2-[2-[[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-(2,3,4,5,6-pentafluorophenyl)ethyl]sulfanylmethyl]phenoxy]acetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(Cc1c(F)c(F)c(F)c(F)c1F)SCc1ccccc1OCC(=O)O
InChIInChI=1S/C28H19F8NO3S2/c1-13-26(42-27(37-13)14-6-8-16(9-7-14)28(34,35)36)19(10-17-21(29)23(31)25(33)24(32)22(17)30)41-12-15-4-2-3-5-18(15)40-11-20(38)39/h2-9,19H,10-12H2,1H3,(H,38,39)
InChIKeyCODNHBPCTWOSDA-UHFFFAOYSA-N
MW633.58 g/mol
LogP8.51
Rot. Bonds10

About 2-[2-[[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-(2,3,4,5,6-pentafluorophenyl)ethyl]sulfanylmethyl]phenoxy]acetic acid

2-[2-[[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-(2,3,4,5,6-pentafluorophenyl)ethyl]sulfanylmethyl]phenoxy]acetic acid (PubChem CID 87802308) has the molecular formula C28H19F8NO3S2 and a molecular weight of 633.58 g/mol. Its IUPAC name is 2-[2-[[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-(2,3,4,5,6-pentafluorophenyl)ethyl]sulfanylmethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-(2,3,4,5,6-pentafluorophenyl)ethyl]sulfanylmethyl]phenoxy]acetic acid
PubChem CID87802308
Molecular FormulaC28H19F8NO3S2
Molecular Weight633.58 g/mol
Exact Mass633.07
IUPAC Name2-[2-[[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-(2,3,4,5,6-pentafluorophenyl)ethyl]sulfanylmethyl]phenoxy]acetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(Cc1c(F)c(F)c(F)c(F)c1F)SCc1ccccc1OCC(=O)O
InChIInChI=1S/C28H19F8NO3S2/c1-13-26(42-27(37-13)14-6-8-16(9-7-14)28(34,35)36)19(10-17-21(29)23(31)25(33)24(32)22(17)30)41-12-15-4-2-3-5-18(15)40-11-20(38)39/h2-9,19H,10-12H2,1H3,(H,38,39)
InChIKeyCODNHBPCTWOSDA-UHFFFAOYSA-N
XLogP8.51
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.58
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-(2,3,4,5,6-pentafluorophenyl)ethyl]sulfanylmethyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-(2,3,4,5,6-pentafluorophenyl)ethyl]sulfanylmethyl]phenoxy]acetic acid (CID 87802308) is 2-[2-[[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-(2,3,4,5,6-pentafluorophenyl)ethyl]sulfanylmethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-(2,3,4,5,6-pentafluorophenyl)ethyl]sulfanylmethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-(2,3,4,5,6-pentafluorophenyl)ethyl]sulfanylmethyl]phenoxy]acetic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(Cc1c(F)c(F)c(F)c(F)c1F)SCc1ccccc1OCC(=O)O.
What is the InChIKey of 2-[2-[[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-(2,3,4,5,6-pentafluorophenyl)ethyl]sulfanylmethyl]phenoxy]acetic acid?
The InChIKey is CODNHBPCTWOSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F8NO3S2/c1-13-26(42-27(37-13)14-6-8-16(9-7-14)28(34,35)36)19(10-17-21(29)23(31)25(33)24(32)22(17)30)41-12-15-4-2-3-5-18(15)40-11-20(38)39/h2-9,19H,10-12H2,1H3,(H,38,39).
What are the key properties of 2-[2-[[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-(2,3,4,5,6-pentafluorophenyl)ethyl]sulfanylmethyl]phenoxy]acetic acid?
2-[2-[[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-(2,3,4,5,6-pentafluorophenyl)ethyl]sulfanylmethyl]phenoxy]acetic acid has a molecular weight of 633.58 g/mol, XLogP of 8.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-(2,3,4,5,6-pentafluorophenyl)ethyl]sulfanylmethyl]phenoxy]acetic acid is sourced from PubChem (CID 87802308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).