(4-ethyl-1,3-thiazol-2-yl)imino-methyl-oxo-[[6-(trifluoromethyl)-3,4-dihydropyridin-3-yl]methyl]-λ6-sulfane

C13H16F3N3OS2 — CID 162558793

IUPAC(4-ethyl-1,3-thiazol-2-yl)imino-methyl-oxo-[[6-(trifluoromethyl)-3,4-dihydropyridin-3-yl]methyl]-λ6-sulfane
SMILESCCc1csc(N=S(C)(=O)CC2C=NC(C(F)(F)F)=CC2)n1
InChIInChI=1S/C13H16F3N3OS2/c1-3-10-7-21-12(18-10)19-22(2,20)8-9-4-5-11(17-6-9)13(14,15)16/h5-7,9H,3-4,8H2,1-2H3
InChIKeyHXDJDERCYDUNRY-UHFFFAOYSA-N
MW351.42 g/mol
LogP3.97
Rot. Bonds4

About (4-ethyl-1,3-thiazol-2-yl)imino-methyl-oxo-[[6-(trifluoromethyl)-3,4-dihydropyridin-3-yl]methyl]-λ6-sulfane

(4-ethyl-1,3-thiazol-2-yl)imino-methyl-oxo-[[6-(trifluoromethyl)-3,4-dihydropyridin-3-yl]methyl]-λ6-sulfane (PubChem CID 162558793) has the molecular formula C13H16F3N3OS2 and a molecular weight of 351.42 g/mol. Its IUPAC name is (4-ethyl-1,3-thiazol-2-yl)imino-methyl-oxo-[[6-(trifluoromethyl)-3,4-dihydropyridin-3-yl]methyl]-λ6-sulfane.

Molecular Properties

Compound Name(4-ethyl-1,3-thiazol-2-yl)imino-methyl-oxo-[[6-(trifluoromethyl)-3,4-dihydropyridin-3-yl]methyl]-λ6-sulfane
PubChem CID162558793
Molecular FormulaC13H16F3N3OS2
Molecular Weight351.42 g/mol
Exact Mass351.07
IUPAC Name(4-ethyl-1,3-thiazol-2-yl)imino-methyl-oxo-[[6-(trifluoromethyl)-3,4-dihydropyridin-3-yl]methyl]-λ6-sulfane
SMILESCCc1csc(N=S(C)(=O)CC2C=NC(C(F)(F)F)=CC2)n1
InChIInChI=1S/C13H16F3N3OS2/c1-3-10-7-21-12(18-10)19-22(2,20)8-9-4-5-11(17-6-9)13(14,15)16/h5-7,9H,3-4,8H2,1-2H3
InChIKeyHXDJDERCYDUNRY-UHFFFAOYSA-N
XLogP3.97
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-cyclopropyl-1,3-thiazol-2-yl)imino-[(3E,5E)-3-ethenyl-7,7,7-trifluoro-6-methylhepta-3,5-dien-2-yl]-methyl-oxo-lambda6-sulfane
CID 88569144
(6-Chloro-3,4-dihydropyridin-3-yl)methyl-methyl-oxo-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]imino]-lambda6-sulfane
CID 162558794

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-1,3-thiazol-2-yl)imino-methyl-oxo-[[6-(trifluoromethyl)-3,4-dihydropyridin-3-yl]methyl]-λ6-sulfane?
The IUPAC name of (4-ethyl-1,3-thiazol-2-yl)imino-methyl-oxo-[[6-(trifluoromethyl)-3,4-dihydropyridin-3-yl]methyl]-λ6-sulfane (CID 162558793) is (4-ethyl-1,3-thiazol-2-yl)imino-methyl-oxo-[[6-(trifluoromethyl)-3,4-dihydropyridin-3-yl]methyl]-λ6-sulfane.
What is the SMILES notation for (4-ethyl-1,3-thiazol-2-yl)imino-methyl-oxo-[[6-(trifluoromethyl)-3,4-dihydropyridin-3-yl]methyl]-λ6-sulfane?
The canonical SMILES for (4-ethyl-1,3-thiazol-2-yl)imino-methyl-oxo-[[6-(trifluoromethyl)-3,4-dihydropyridin-3-yl]methyl]-λ6-sulfane is CCc1csc(N=S(C)(=O)CC2C=NC(C(F)(F)F)=CC2)n1.
What is the InChIKey of (4-ethyl-1,3-thiazol-2-yl)imino-methyl-oxo-[[6-(trifluoromethyl)-3,4-dihydropyridin-3-yl]methyl]-λ6-sulfane?
The InChIKey is HXDJDERCYDUNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3OS2/c1-3-10-7-21-12(18-10)19-22(2,20)8-9-4-5-11(17-6-9)13(14,15)16/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of (4-ethyl-1,3-thiazol-2-yl)imino-methyl-oxo-[[6-(trifluoromethyl)-3,4-dihydropyridin-3-yl]methyl]-λ6-sulfane?
(4-ethyl-1,3-thiazol-2-yl)imino-methyl-oxo-[[6-(trifluoromethyl)-3,4-dihydropyridin-3-yl]methyl]-λ6-sulfane has a molecular weight of 351.42 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-1,3-thiazol-2-yl)imino-methyl-oxo-[[6-(trifluoromethyl)-3,4-dihydropyridin-3-yl]methyl]-λ6-sulfane is sourced from PubChem (CID 162558793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).