2-[4-[[3-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenyl]sulfanyl-2-methylpropanoic acid

C21H18ClF3N2O2S3 — CID 22229324

IUPAC2-[4-[[3-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenyl]sulfanyl-2-methylpropanoic acid
SMILESCc1cc(SCc2nc(-c3ccc(C(F)(F)F)c(Cl)c3)ns2)ccc1SC(C)(C)C(=O)O
InChIInChI=1S/C21H18ClF3N2O2S3/c1-11-8-13(5-7-16(11)31-20(2,3)19(28)29)30-10-17-26-18(27-32-17)12-4-6-14(15(22)9-12)21(23,24)25/h4-9H,10H2,1-3H3,(H,28,29)
InChIKeyJRDRAZYHPGCBPO-UHFFFAOYSA-N
MW519.04 g/mol
LogP7.43
Rot. Bonds7

About 2-[4-[[3-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenyl]sulfanyl-2-methylpropanoic acid

2-[4-[[3-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 22229324) has the molecular formula C21H18ClF3N2O2S3 and a molecular weight of 519.04 g/mol. Its IUPAC name is 2-[4-[[3-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[3-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenyl]sulfanyl-2-methylpropanoic acid
PubChem CID22229324
Molecular FormulaC21H18ClF3N2O2S3
Molecular Weight519.04 g/mol
Exact Mass518.02
IUPAC Name2-[4-[[3-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenyl]sulfanyl-2-methylpropanoic acid
SMILESCc1cc(SCc2nc(-c3ccc(C(F)(F)F)c(Cl)c3)ns2)ccc1SC(C)(C)C(=O)O
InChIInChI=1S/C21H18ClF3N2O2S3/c1-11-8-13(5-7-16(11)31-20(2,3)19(28)29)30-10-17-26-18(27-32-17)12-4-6-14(15(22)9-12)21(23,24)25/h4-9H,10H2,1-3H3,(H,28,29)
InChIKeyJRDRAZYHPGCBPO-UHFFFAOYSA-N
XLogP7.43
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.04
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[3-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenyl]sulfanyl-2-methylpropanoic acid (CID 22229324) is 2-[4-[[3-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[3-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[3-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenyl]sulfanyl-2-methylpropanoic acid is Cc1cc(SCc2nc(-c3ccc(C(F)(F)F)c(Cl)c3)ns2)ccc1SC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-[[3-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is JRDRAZYHPGCBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O2S3/c1-11-8-13(5-7-16(11)31-20(2,3)19(28)29)30-10-17-26-18(27-32-17)12-4-6-14(15(22)9-12)21(23,24)25/h4-9H,10H2,1-3H3,(H,28,29).
What are the key properties of 2-[4-[[3-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[[3-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 519.04 g/mol, XLogP of 7.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 22229324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).