2-[5-chloro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid

C21H17ClF3NO3S2 — CID 10195738

IUPAC2-[5-chloro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)c(Cl)cc1OCC(=O)O
InChIInChI=1S/C21H17ClF3NO3S2/c1-11-7-17(15(22)8-16(11)29-9-19(27)28)30-10-18-12(2)26-20(31-18)13-3-5-14(6-4-13)21(23,24)25/h3-8H,9-10H2,1-2H3,(H,27,28)
InChIKeyJYBJPICHZOJTAF-UHFFFAOYSA-N
MW487.95 g/mol
LogP6.85
Rot. Bonds7

About 2-[5-chloro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid

2-[5-chloro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 10195738) has the molecular formula C21H17ClF3NO3S2 and a molecular weight of 487.95 g/mol. Its IUPAC name is 2-[5-chloro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
PubChem CID10195738
Molecular FormulaC21H17ClF3NO3S2
Molecular Weight487.95 g/mol
Exact Mass487.03
IUPAC Name2-[5-chloro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)c(Cl)cc1OCC(=O)O
InChIInChI=1S/C21H17ClF3NO3S2/c1-11-7-17(15(22)8-16(11)29-9-19(27)28)30-10-18-12(2)26-20(31-18)13-3-5-14(6-4-13)21(23,24)25/h3-8H,9-10H2,1-2H3,(H,27,28)
InChIKeyJYBJPICHZOJTAF-UHFFFAOYSA-N
XLogP6.85
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.95
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[5-chloro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid (CID 10195738) is 2-[5-chloro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[5-chloro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[5-chloro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid is Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)c(Cl)cc1OCC(=O)O.
What is the InChIKey of 2-[5-chloro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid?
The InChIKey is JYBJPICHZOJTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3NO3S2/c1-11-7-17(15(22)8-16(11)29-9-19(27)28)30-10-18-12(2)26-20(31-18)13-3-5-14(6-4-13)21(23,24)25/h3-8H,9-10H2,1-2H3,(H,27,28).
What are the key properties of 2-[5-chloro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid?
2-[5-chloro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid has a molecular weight of 487.95 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 10195738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).