1,3-benzothiazol-2-ylimino-methyl-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ4-sulfane

C16H14F3N3S2 — CID 76564100

IUPAC1,3-benzothiazol-2-ylimino-methyl-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ4-sulfane
SMILESCC(c1ccc(C(F)(F)F)nc1)S(C)=Nc1nc2ccccc2s1
InChIInChI=1S/C16H14F3N3S2/c1-10(11-7-8-14(20-9-11)16(17,18)19)24(2)22-15-21-12-5-3-4-6-13(12)23-15/h3-10H,1-2H3
InChIKeyGEHQXPGESLLZFH-UHFFFAOYSA-N
MW369.44 g/mol
LogP5.53
Rot. Bonds3

About 1,3-benzothiazol-2-ylimino-methyl-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ4-sulfane

1,3-benzothiazol-2-ylimino-methyl-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ4-sulfane (PubChem CID 76564100) has the molecular formula C16H14F3N3S2 and a molecular weight of 369.44 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylimino-methyl-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ4-sulfane.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylimino-methyl-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ4-sulfane
PubChem CID76564100
Molecular FormulaC16H14F3N3S2
Molecular Weight369.44 g/mol
Exact Mass369.06
IUPAC Name1,3-benzothiazol-2-ylimino-methyl-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ4-sulfane
SMILESCC(c1ccc(C(F)(F)F)nc1)S(C)=Nc1nc2ccccc2s1
InChIInChI=1S/C16H14F3N3S2/c1-10(11-7-8-14(20-9-11)16(17,18)19)24(2)22-15-21-12-5-3-4-6-13(12)23-15/h3-10H,1-2H3
InChIKeyGEHQXPGESLLZFH-UHFFFAOYSA-N
XLogP5.53
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.44
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-[methyl-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ4-sulfanylidene]benzenesulfonamide
CID 76564101
5-(1-phenylpropyl)-2-(trifluoromethyl)pyridine
CID 142219929
[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]azanium
CID 164715814
N-(1,3-benzothiazol-2-yl)-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 34261151
cyano-[methyl(oxido)-λ4-sulfanylidene]-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]azanium
CID 87437025
N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-benzothiazol-2-amine
CID 91545992
1,3-benzothiazol-2-ylmethyl 6-(trifluoromethyl)pyridine-3-carboxylate
CID 33167619
N-(1,3-benzothiazol-2-yl)ethanimine
CID 1083282
[methyl-[1-[6-(trichloromethyl)-3-pyridinyl]ethyl]-λ4-sulfanylidene]cyanamide
CID 59218600
methylimino-oxo-(5-phenyl-1,3-thiazol-2-yl)-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane
CID 87142003
N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 33171274
fluoromethane;bis(2-propan-2-yl-1,3-benzothiazole)
CID 167583467

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylimino-methyl-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ4-sulfane?
The IUPAC name of 1,3-benzothiazol-2-ylimino-methyl-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ4-sulfane (CID 76564100) is 1,3-benzothiazol-2-ylimino-methyl-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ4-sulfane.
What is the SMILES notation for 1,3-benzothiazol-2-ylimino-methyl-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ4-sulfane?
The canonical SMILES for 1,3-benzothiazol-2-ylimino-methyl-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ4-sulfane is CC(c1ccc(C(F)(F)F)nc1)S(C)=Nc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylimino-methyl-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ4-sulfane?
The InChIKey is GEHQXPGESLLZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3S2/c1-10(11-7-8-14(20-9-11)16(17,18)19)24(2)22-15-21-12-5-3-4-6-13(12)23-15/h3-10H,1-2H3.
What are the key properties of 1,3-benzothiazol-2-ylimino-methyl-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ4-sulfane?
1,3-benzothiazol-2-ylimino-methyl-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ4-sulfane has a molecular weight of 369.44 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylimino-methyl-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ4-sulfane is sourced from PubChem (CID 76564100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).