S-[3-(trifluoromethyl)phenyl] 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate

C13H7F6NOS2 — CID 2746836

IUPACS-[3-(trifluoromethyl)phenyl] 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate
SMILESCc1nc(C(F)(F)F)c(C(=O)Sc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C13H7F6NOS2/c1-6-20-10(13(17,18)19)9(22-6)11(21)23-8-4-2-3-7(5-8)12(14,15)16/h2-5H,1H3
InChIKeyJXYSXYDYVQRVPH-UHFFFAOYSA-N
MW371.33 g/mol
LogP5.42
Rot. Bonds2

About S-[3-(trifluoromethyl)phenyl] 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate

S-[3-(trifluoromethyl)phenyl] 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate (PubChem CID 2746836) has the molecular formula C13H7F6NOS2 and a molecular weight of 371.33 g/mol. Its IUPAC name is S-[3-(trifluoromethyl)phenyl] 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate.

Molecular Properties

Compound NameS-[3-(trifluoromethyl)phenyl] 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate
PubChem CID2746836
Molecular FormulaC13H7F6NOS2
Molecular Weight371.33 g/mol
Exact Mass370.99
IUPAC NameS-[3-(trifluoromethyl)phenyl] 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate
SMILESCc1nc(C(F)(F)F)c(C(=O)Sc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C13H7F6NOS2/c1-6-20-10(13(17,18)19)9(22-6)11(21)23-8-4-2-3-7(5-8)12(14,15)16/h2-5H,1H3
InChIKeyJXYSXYDYVQRVPH-UHFFFAOYSA-N
XLogP5.42
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.33
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[3-(trifluoromethyl)phenyl] 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate?
The IUPAC name of S-[3-(trifluoromethyl)phenyl] 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate (CID 2746836) is S-[3-(trifluoromethyl)phenyl] 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate.
What is the SMILES notation for S-[3-(trifluoromethyl)phenyl] 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate?
The canonical SMILES for S-[3-(trifluoromethyl)phenyl] 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate is Cc1nc(C(F)(F)F)c(C(=O)Sc2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of S-[3-(trifluoromethyl)phenyl] 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate?
The InChIKey is JXYSXYDYVQRVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F6NOS2/c1-6-20-10(13(17,18)19)9(22-6)11(21)23-8-4-2-3-7(5-8)12(14,15)16/h2-5H,1H3.
What are the key properties of S-[3-(trifluoromethyl)phenyl] 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate?
S-[3-(trifluoromethyl)phenyl] 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate has a molecular weight of 371.33 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(trifluoromethyl)phenyl] 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate is sourced from PubChem (CID 2746836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).