(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-λ6-sulfane

C17H21F3N2OS2 — CID 88569144

IUPAC(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-λ6-sulfane
SMILESC=C/C(=C\C=C(/C)C(F)(F)F)C(C)S(C)(=O)=Nc1nc(C2CC2)cs1
InChIInChI=1S/C17H21F3N2OS2/c1-5-13(7-6-11(2)17(18,19)20)12(3)25(4,23)22-16-21-15(10-24-16)14-8-9-14/h5-7,10,12,14H,1,8-9H2,2-4H3/b11-6+,13-7+
InChIKeyNZVXORYQDAWNLY-NBPRNCBBSA-N
MW390.50 g/mol
LogP5.76
Rot. Bonds6

About (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-λ6-sulfane

(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-λ6-sulfane (PubChem CID 88569144) has the molecular formula C17H21F3N2OS2 and a molecular weight of 390.50 g/mol. Its IUPAC name is (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-λ6-sulfane.

Molecular Properties

Compound Name(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-λ6-sulfane
PubChem CID88569144
Molecular FormulaC17H21F3N2OS2
Molecular Weight390.50 g/mol
Exact Mass390.10
IUPAC Name(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-λ6-sulfane
SMILESC=C/C(=C\C=C(/C)C(F)(F)F)C(C)S(C)(=O)=Nc1nc(C2CC2)cs1
InChIInChI=1S/C17H21F3N2OS2/c1-5-13(7-6-11(2)17(18,19)20)12(3)25(4,23)22-16-21-15(10-24-16)14-8-9-14/h5-7,10,12,14H,1,8-9H2,2-4H3/b11-6+,13-7+
InChIKeyNZVXORYQDAWNLY-NBPRNCBBSA-N
XLogP5.76
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.50
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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-λ6-sulfane?
The IUPAC name of (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-λ6-sulfane (CID 88569144) is (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-λ6-sulfane.
What is the SMILES notation for (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-λ6-sulfane?
The canonical SMILES for (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-λ6-sulfane is C=C/C(=C\C=C(/C)C(F)(F)F)C(C)S(C)(=O)=Nc1nc(C2CC2)cs1.
What is the InChIKey of (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-λ6-sulfane?
The InChIKey is NZVXORYQDAWNLY-NBPRNCBBSA-N. The full InChI is InChI=1S/C17H21F3N2OS2/c1-5-13(7-6-11(2)17(18,19)20)12(3)25(4,23)22-16-21-15(10-24-16)14-8-9-14/h5-7,10,12,14H,1,8-9H2,2-4H3/b11-6+,13-7+.
What are the key properties of (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-λ6-sulfane?
(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-λ6-sulfane has a molecular weight of 390.50 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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-λ6-sulfane is sourced from PubChem (CID 88569144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).