N-methyl-1-[2-[(1E,3Z)-6,6,6-trifluoro-1-(methylideneamino)hexa-1,3-dien-2-yl]-1,3-thiazol-5-yl]ethanamine

C13H16F3N3S — CID 130390600

IUPACN-methyl-1-[2-[(1E,3Z)-6,6,6-trifluoro-1-(methylideneamino)hexa-1,3-dien-2-yl]-1,3-thiazol-5-yl]ethanamine
SMILESC=N/C=C(\C=C/CC(F)(F)F)c1ncc(C(C)NC)s1
InChIInChI=1S/C13H16F3N3S/c1-9(18-3)11-8-19-12(20-11)10(7-17-2)5-4-6-13(14,15)16/h4-5,7-9,18H,2,6H2,1,3H3/b5-4-,10-7+
InChIKeyOFOAPGCRQCDPJB-DOIONKORSA-N
MW303.35 g/mol
LogP3.97
Rot. Bonds6

About N-methyl-1-[2-[(1E,3Z)-6,6,6-trifluoro-1-(methylideneamino)hexa-1,3-dien-2-yl]-1,3-thiazol-5-yl]ethanamine

N-methyl-1-[2-[(1E,3Z)-6,6,6-trifluoro-1-(methylideneamino)hexa-1,3-dien-2-yl]-1,3-thiazol-5-yl]ethanamine (PubChem CID 130390600) has the molecular formula C13H16F3N3S and a molecular weight of 303.35 g/mol. Its IUPAC name is N-methyl-1-[2-[(1E,3Z)-6,6,6-trifluoro-1-(methylideneamino)hexa-1,3-dien-2-yl]-1,3-thiazol-5-yl]ethanamine.

Molecular Properties

Compound NameN-methyl-1-[2-[(1E,3Z)-6,6,6-trifluoro-1-(methylideneamino)hexa-1,3-dien-2-yl]-1,3-thiazol-5-yl]ethanamine
PubChem CID130390600
Molecular FormulaC13H16F3N3S
Molecular Weight303.35 g/mol
Exact Mass303.10
IUPAC NameN-methyl-1-[2-[(1E,3Z)-6,6,6-trifluoro-1-(methylideneamino)hexa-1,3-dien-2-yl]-1,3-thiazol-5-yl]ethanamine
SMILESC=N/C=C(\C=C/CC(F)(F)F)c1ncc(C(C)NC)s1
InChIInChI=1S/C13H16F3N3S/c1-9(18-3)11-8-19-12(20-11)10(7-17-2)5-4-6-13(14,15)16/h4-5,7-9,18H,2,6H2,1,3H3/b5-4-,10-7+
InChIKeyOFOAPGCRQCDPJB-DOIONKORSA-N
XLogP3.97
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-methyl-1-[2-[(1E,3Z)-6,6,6-trifluoro-1-(methylideneamino)hexa-1,3-dien-2-yl]-1,3-thiazol-5-yl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[2-[(1E,3Z)-6,6,6-trifluoro-1-(methylideneamino)hexa-1,3-dien-2-yl]-1,3-thiazol-5-yl]ethanamine?
The IUPAC name of N-methyl-1-[2-[(1E,3Z)-6,6,6-trifluoro-1-(methylideneamino)hexa-1,3-dien-2-yl]-1,3-thiazol-5-yl]ethanamine (CID 130390600) is N-methyl-1-[2-[(1E,3Z)-6,6,6-trifluoro-1-(methylideneamino)hexa-1,3-dien-2-yl]-1,3-thiazol-5-yl]ethanamine.
What is the SMILES notation for N-methyl-1-[2-[(1E,3Z)-6,6,6-trifluoro-1-(methylideneamino)hexa-1,3-dien-2-yl]-1,3-thiazol-5-yl]ethanamine?
The canonical SMILES for N-methyl-1-[2-[(1E,3Z)-6,6,6-trifluoro-1-(methylideneamino)hexa-1,3-dien-2-yl]-1,3-thiazol-5-yl]ethanamine is C=N/C=C(\C=C/CC(F)(F)F)c1ncc(C(C)NC)s1.
What is the InChIKey of N-methyl-1-[2-[(1E,3Z)-6,6,6-trifluoro-1-(methylideneamino)hexa-1,3-dien-2-yl]-1,3-thiazol-5-yl]ethanamine?
The InChIKey is OFOAPGCRQCDPJB-DOIONKORSA-N. The full InChI is InChI=1S/C13H16F3N3S/c1-9(18-3)11-8-19-12(20-11)10(7-17-2)5-4-6-13(14,15)16/h4-5,7-9,18H,2,6H2,1,3H3/b5-4-,10-7+.
What are the key properties of N-methyl-1-[2-[(1E,3Z)-6,6,6-trifluoro-1-(methylideneamino)hexa-1,3-dien-2-yl]-1,3-thiazol-5-yl]ethanamine?
N-methyl-1-[2-[(1E,3Z)-6,6,6-trifluoro-1-(methylideneamino)hexa-1,3-dien-2-yl]-1,3-thiazol-5-yl]ethanamine has a molecular weight of 303.35 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2-[(1E,3Z)-6,6,6-trifluoro-1-(methylideneamino)hexa-1,3-dien-2-yl]-1,3-thiazol-5-yl]ethanamine is sourced from PubChem (CID 130390600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).