3-[3-[(1E,3E,5Z)-1-fluorohepta-1,3,5-trien-4-yl]imino-5-[(4-phosphanylphenyl)methyl]-1,4-thiazin-4-yl]-N-methylpropan-1-amine

C22H29FN3PS — CID 142106091

IUPAC3-[3-[(1E,3E,5Z)-1-fluorohepta-1,3,5-trien-4-yl]imino-5-[(4-phosphanylphenyl)methyl]-1,4-thiazin-4-yl]-N-methylpropan-1-amine
SMILESC/C=C\C(=C/C=C/F)\N=C1/CSC=C(Cc2ccc(P)cc2)N1CCCNC
InChIInChI=1S/C22H29FN3PS/c1-3-6-19(7-4-12-23)25-22-17-28-16-20(26(22)14-5-13-24-2)15-18-8-10-21(27)11-9-18/h3-4,6-12,16,24H,5,13-15,17,27H2,1-2H3/b6-3-,12-4+,19-7+,25-22+
InChIKeyJKGQKOFCSIMIEG-OYUSLVJYSA-N
MW417.53 g/mol
LogP4.57
Rot. Bonds9

About 3-[3-[(1E,3E,5Z)-1-fluorohepta-1,3,5-trien-4-yl]imino-5-[(4-phosphanylphenyl)methyl]-1,4-thiazin-4-yl]-N-methylpropan-1-amine

3-[3-[(1E,3E,5Z)-1-fluorohepta-1,3,5-trien-4-yl]imino-5-[(4-phosphanylphenyl)methyl]-1,4-thiazin-4-yl]-N-methylpropan-1-amine (PubChem CID 142106091) has the molecular formula C22H29FN3PS and a molecular weight of 417.53 g/mol. Its IUPAC name is 3-[3-[(1E,3E,5Z)-1-fluorohepta-1,3,5-trien-4-yl]imino-5-[(4-phosphanylphenyl)methyl]-1,4-thiazin-4-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[3-[(1E,3E,5Z)-1-fluorohepta-1,3,5-trien-4-yl]imino-5-[(4-phosphanylphenyl)methyl]-1,4-thiazin-4-yl]-N-methylpropan-1-amine
PubChem CID142106091
Molecular FormulaC22H29FN3PS
Molecular Weight417.53 g/mol
Exact Mass417.18
IUPAC Name3-[3-[(1E,3E,5Z)-1-fluorohepta-1,3,5-trien-4-yl]imino-5-[(4-phosphanylphenyl)methyl]-1,4-thiazin-4-yl]-N-methylpropan-1-amine
SMILESC/C=C\C(=C/C=C/F)\N=C1/CSC=C(Cc2ccc(P)cc2)N1CCCNC
InChIInChI=1S/C22H29FN3PS/c1-3-6-19(7-4-12-23)25-22-17-28-16-20(26(22)14-5-13-24-2)15-18-8-10-21(27)11-9-18/h3-4,6-12,16,24H,5,13-15,17,27H2,1-2H3/b6-3-,12-4+,19-7+,25-22+
InChIKeyJKGQKOFCSIMIEG-OYUSLVJYSA-N
XLogP4.57
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[3-[(1E,3E,5Z)-1-fluorohepta-1,3,5-trien-4-yl]imino-5-[(4-phosphanylphenyl)methyl]-1,4-thiazin-4-yl]-N-methylpropan-1-amine 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 3-[3-[(1E,3E,5Z)-1-fluorohepta-1,3,5-trien-4-yl]imino-5-[(4-phosphanylphenyl)methyl]-1,4-thiazin-4-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[3-[(1E,3E,5Z)-1-fluorohepta-1,3,5-trien-4-yl]imino-5-[(4-phosphanylphenyl)methyl]-1,4-thiazin-4-yl]-N-methylpropan-1-amine (CID 142106091) is 3-[3-[(1E,3E,5Z)-1-fluorohepta-1,3,5-trien-4-yl]imino-5-[(4-phosphanylphenyl)methyl]-1,4-thiazin-4-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[3-[(1E,3E,5Z)-1-fluorohepta-1,3,5-trien-4-yl]imino-5-[(4-phosphanylphenyl)methyl]-1,4-thiazin-4-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[3-[(1E,3E,5Z)-1-fluorohepta-1,3,5-trien-4-yl]imino-5-[(4-phosphanylphenyl)methyl]-1,4-thiazin-4-yl]-N-methylpropan-1-amine is C/C=C\C(=C/C=C/F)\N=C1/CSC=C(Cc2ccc(P)cc2)N1CCCNC.
What is the InChIKey of 3-[3-[(1E,3E,5Z)-1-fluorohepta-1,3,5-trien-4-yl]imino-5-[(4-phosphanylphenyl)methyl]-1,4-thiazin-4-yl]-N-methylpropan-1-amine?
The InChIKey is JKGQKOFCSIMIEG-OYUSLVJYSA-N. The full InChI is InChI=1S/C22H29FN3PS/c1-3-6-19(7-4-12-23)25-22-17-28-16-20(26(22)14-5-13-24-2)15-18-8-10-21(27)11-9-18/h3-4,6-12,16,24H,5,13-15,17,27H2,1-2H3/b6-3-,12-4+,19-7+,25-22+.
What are the key properties of 3-[3-[(1E,3E,5Z)-1-fluorohepta-1,3,5-trien-4-yl]imino-5-[(4-phosphanylphenyl)methyl]-1,4-thiazin-4-yl]-N-methylpropan-1-amine?
3-[3-[(1E,3E,5Z)-1-fluorohepta-1,3,5-trien-4-yl]imino-5-[(4-phosphanylphenyl)methyl]-1,4-thiazin-4-yl]-N-methylpropan-1-amine has a molecular weight of 417.53 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1E,3E,5Z)-1-fluorohepta-1,3,5-trien-4-yl]imino-5-[(4-phosphanylphenyl)methyl]-1,4-thiazin-4-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 142106091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).