5-(methoxyiminomethyl)-N-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-4-amine

C10H12F3N3OS2 — CID 151478182

IUPAC5-(methoxyiminomethyl)-N-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-4-amine
SMILESCNc1nc(SCCC(F)=C(F)F)sc1C=NOC
InChIInChI=1S/C10H12F3N3OS2/c1-14-9-7(5-15-17-2)19-10(16-9)18-4-3-6(11)8(12)13/h5,14H,3-4H2,1-2H3
InChIKeyPLXBEVFMCSFGTR-UHFFFAOYSA-N
MW311.35 g/mol
LogP3.72
Rot. Bonds7

About 5-(methoxyiminomethyl)-N-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-4-amine

5-(methoxyiminomethyl)-N-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-4-amine (PubChem CID 151478182) has the molecular formula C10H12F3N3OS2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 5-(methoxyiminomethyl)-N-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-4-amine.

Molecular Properties

Compound Name5-(methoxyiminomethyl)-N-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-4-amine
PubChem CID151478182
Molecular FormulaC10H12F3N3OS2
Molecular Weight311.35 g/mol
Exact Mass311.04
IUPAC Name5-(methoxyiminomethyl)-N-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-4-amine
SMILESCNc1nc(SCCC(F)=C(F)F)sc1C=NOC
InChIInChI=1S/C10H12F3N3OS2/c1-14-9-7(5-15-17-2)19-10(16-9)18-4-3-6(11)8(12)13/h5,14H,3-4H2,1-2H3
InChIKeyPLXBEVFMCSFGTR-UHFFFAOYSA-N
XLogP3.72
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(methoxyiminomethyl)-N-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-4-amine?
The IUPAC name of 5-(methoxyiminomethyl)-N-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-4-amine (CID 151478182) is 5-(methoxyiminomethyl)-N-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-4-amine.
What is the SMILES notation for 5-(methoxyiminomethyl)-N-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-4-amine?
The canonical SMILES for 5-(methoxyiminomethyl)-N-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-4-amine is CNc1nc(SCCC(F)=C(F)F)sc1C=NOC.
What is the InChIKey of 5-(methoxyiminomethyl)-N-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-4-amine?
The InChIKey is PLXBEVFMCSFGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3OS2/c1-14-9-7(5-15-17-2)19-10(16-9)18-4-3-6(11)8(12)13/h5,14H,3-4H2,1-2H3.
What are the key properties of 5-(methoxyiminomethyl)-N-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-4-amine?
5-(methoxyiminomethyl)-N-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-4-amine has a molecular weight of 311.35 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxyiminomethyl)-N-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-4-amine is sourced from PubChem (CID 151478182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).