N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-benzothiazol-2-amine

C16H14F3N3OS2 — CID 91545992

IUPACN-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-benzothiazol-2-amine
SMILESCC(c1ccc(C(F)(F)F)nc1)=S(C)(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C16H14F3N3OS2/c1-10(11-7-8-14(20-9-11)16(17,18)19)25(2,23)22-15-21-12-5-3-4-6-13(12)24-15/h3-9H,1-2H3,(H,21,22,23)
InChIKeyUNJFZLRKBGRPNQ-UHFFFAOYSA-N
MW385.44 g/mol
LogP4.19
Rot. Bonds3

About N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-benzothiazol-2-amine

N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-benzothiazol-2-amine (PubChem CID 91545992) has the molecular formula C16H14F3N3OS2 and a molecular weight of 385.44 g/mol. Its IUPAC name is N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-benzothiazol-2-amine
PubChem CID91545992
Molecular FormulaC16H14F3N3OS2
Molecular Weight385.44 g/mol
Exact Mass385.05
IUPAC NameN-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-benzothiazol-2-amine
SMILESCC(c1ccc(C(F)(F)F)nc1)=S(C)(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C16H14F3N3OS2/c1-10(11-7-8-14(20-9-11)16(17,18)19)25(2,23)22-15-21-12-5-3-4-6-13(12)24-15/h3-9H,1-2H3,(H,21,22,23)
InChIKeyUNJFZLRKBGRPNQ-UHFFFAOYSA-N
XLogP4.19
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(5-bromothiophen-2-yl)-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-thiazol-2-amine
CID 91350432
N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-phenyl-1,3-oxazol-2-amine
CID 91480387
5-fluoro-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]pyridin-2-amine
CID 91616041
N-(1,3-benzothiazol-2-yl)-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 34261151
N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 33171274
1,3-benzothiazol-2-ylmethyl 6-(trifluoromethyl)pyridine-3-carboxylate
CID 33167619
N-(1,3-benzothiazol-2-yl)ethanesulfonamide
CID 1228177
N-(1,3-benzothiazol-2-yl)propane-1-sulfonamide
CID 60640584
N-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]methanesulfonamide
CID 141181632
N-(1,3-benzothiazol-2-yl)-6-methoxypyridine-3-carboxamide
CID 17476486
2-(1,3-benzothiazol-2-ylsulfamoyl)acetic acid
CID 28774217
N-(1,3-benzothiazol-2-yl)-2-chloro-1,3-thiazole-5-sulfonamide
CID 43455882

Frequently Asked Questions

What is the IUPAC name of N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-benzothiazol-2-amine (CID 91545992) is N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-benzothiazol-2-amine is CC(c1ccc(C(F)(F)F)nc1)=S(C)(=O)Nc1nc2ccccc2s1.
What is the InChIKey of N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-benzothiazol-2-amine?
The InChIKey is UNJFZLRKBGRPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3OS2/c1-10(11-7-8-14(20-9-11)16(17,18)19)25(2,23)22-15-21-12-5-3-4-6-13(12)24-15/h3-9H,1-2H3,(H,21,22,23).
What are the key properties of N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-benzothiazol-2-amine?
N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-benzothiazol-2-amine has a molecular weight of 385.44 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 91545992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).