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

C11H11ClF3N3OS2 — CID 162558794

IUPAC(6-chloro-3,4-dihydropyridin-3-yl)methyl-methyl-oxo-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]imino]-λ6-sulfane
SMILESCS(=O)(CC1C=NC(Cl)=CC1)=Nc1nc(C(F)(F)F)cs1
InChIInChI=1S/C11H11ClF3N3OS2/c1-21(19,6-7-2-3-9(12)16-4-7)18-10-17-8(5-20-10)11(13,14)15/h3-5,7H,2,6H2,1H3
InChIKeyYFHKHGAAPQAOBK-UHFFFAOYSA-N
MW357.81 g/mol
LogP4.06
Rot. Bonds3

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

(6-chloro-3,4-dihydropyridin-3-yl)methyl-methyl-oxo-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]imino]-λ6-sulfane (PubChem CID 162558794) has the molecular formula C11H11ClF3N3OS2 and a molecular weight of 357.81 g/mol. Its IUPAC name is (6-chloro-3,4-dihydropyridin-3-yl)methyl-methyl-oxo-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]imino]-λ6-sulfane.

Molecular Properties

Compound Name(6-chloro-3,4-dihydropyridin-3-yl)methyl-methyl-oxo-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]imino]-λ6-sulfane
PubChem CID162558794
Molecular FormulaC11H11ClF3N3OS2
Molecular Weight357.81 g/mol
Exact Mass357.00
IUPAC Name(6-chloro-3,4-dihydropyridin-3-yl)methyl-methyl-oxo-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]imino]-λ6-sulfane
SMILESCS(=O)(CC1C=NC(Cl)=CC1)=Nc1nc(C(F)(F)F)cs1
InChIInChI=1S/C11H11ClF3N3OS2/c1-21(19,6-7-2-3-9(12)16-4-7)18-10-17-8(5-20-10)11(13,14)15/h3-5,7H,2,6H2,1H3
InChIKeyYFHKHGAAPQAOBK-UHFFFAOYSA-N
XLogP4.06
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.81
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-3,4-dihydropyridin-3-yl)methyl-methyl-oxo-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]imino]-λ6-sulfane?
The IUPAC name of (6-chloro-3,4-dihydropyridin-3-yl)methyl-methyl-oxo-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]imino]-λ6-sulfane (CID 162558794) is (6-chloro-3,4-dihydropyridin-3-yl)methyl-methyl-oxo-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]imino]-λ6-sulfane.
What is the SMILES notation for (6-chloro-3,4-dihydropyridin-3-yl)methyl-methyl-oxo-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]imino]-λ6-sulfane?
The canonical SMILES for (6-chloro-3,4-dihydropyridin-3-yl)methyl-methyl-oxo-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]imino]-λ6-sulfane is CS(=O)(CC1C=NC(Cl)=CC1)=Nc1nc(C(F)(F)F)cs1.
What is the InChIKey of (6-chloro-3,4-dihydropyridin-3-yl)methyl-methyl-oxo-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]imino]-λ6-sulfane?
The InChIKey is YFHKHGAAPQAOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3N3OS2/c1-21(19,6-7-2-3-9(12)16-4-7)18-10-17-8(5-20-10)11(13,14)15/h3-5,7H,2,6H2,1H3.
What are the key properties of (6-chloro-3,4-dihydropyridin-3-yl)methyl-methyl-oxo-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]imino]-λ6-sulfane?
(6-chloro-3,4-dihydropyridin-3-yl)methyl-methyl-oxo-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]imino]-λ6-sulfane has a molecular weight of 357.81 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3,4-dihydropyridin-3-yl)methyl-methyl-oxo-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]imino]-λ6-sulfane is sourced from PubChem (CID 162558794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).