ethyl 4-methylsulfanyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate

C14H12F3NO2S3 — CID 1486797

IUPACethyl 4-methylsulfanyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(=S)n(-c2cccc(C(F)(F)F)c2)c1SC
InChIInChI=1S/C14H12F3NO2S3/c1-3-20-12(19)10-11(22-2)18(13(21)23-10)9-6-4-5-8(7-9)14(15,16)17/h4-7H,3H2,1-2H3
InChIKeyKTBXFAWHEFTOIE-UHFFFAOYSA-N
MW379.45 g/mol
LogP5.19
Rot. Bonds4

About ethyl 4-methylsulfanyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate

ethyl 4-methylsulfanyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate (PubChem CID 1486797) has the molecular formula C14H12F3NO2S3 and a molecular weight of 379.45 g/mol. Its IUPAC name is ethyl 4-methylsulfanyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methylsulfanyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
PubChem CID1486797
Molecular FormulaC14H12F3NO2S3
Molecular Weight379.45 g/mol
Exact Mass379.00
IUPAC Nameethyl 4-methylsulfanyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(=S)n(-c2cccc(C(F)(F)F)c2)c1SC
InChIInChI=1S/C14H12F3NO2S3/c1-3-20-12(19)10-11(22-2)18(13(21)23-10)9-6-4-5-8(7-9)14(15,16)17/h4-7H,3H2,1-2H3
InChIKeyKTBXFAWHEFTOIE-UHFFFAOYSA-N
XLogP5.19
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.45
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methylsulfanyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methylsulfanyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate (CID 1486797) is ethyl 4-methylsulfanyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methylsulfanyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methylsulfanyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(=S)n(-c2cccc(C(F)(F)F)c2)c1SC.
What is the InChIKey of ethyl 4-methylsulfanyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?
The InChIKey is KTBXFAWHEFTOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2S3/c1-3-20-12(19)10-11(22-2)18(13(21)23-10)9-6-4-5-8(7-9)14(15,16)17/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 4-methylsulfanyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?
ethyl 4-methylsulfanyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate has a molecular weight of 379.45 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methylsulfanyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 1486797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).