methyl (2E,4E)-5-[2-[2-[[(3-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]phenyl]ethynyl]-2-methylhepta-2,4,6-trienoate

C24H22FNO3S — CID 166892126

IUPACmethyl (2E,4E)-5-[2-[2-[[(3-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]phenyl]ethynyl]-2-methylhepta-2,4,6-trienoate
SMILESC=C/C(C#Cc1ccccc1N=S(C)(=O)c1cccc(F)c1)=C\C=C(/C)C(=O)OC
InChIInChI=1S/C24H22FNO3S/c1-5-19(14-13-18(2)24(27)29-3)15-16-20-9-6-7-12-23(20)26-30(4,28)22-11-8-10-21(25)17-22/h5-14,17H,1H2,2-4H3/b18-13+,19-14+
InChIKeyJIXPGDWNLWAEIT-JIBZRZDWSA-N
MW423.51 g/mol
LogP5.20
Rot. Bonds5

About methyl (2E,4E)-5-[2-[2-[[(3-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]phenyl]ethynyl]-2-methylhepta-2,4,6-trienoate

methyl (2E,4E)-5-[2-[2-[[(3-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]phenyl]ethynyl]-2-methylhepta-2,4,6-trienoate (PubChem CID 166892126) has the molecular formula C24H22FNO3S and a molecular weight of 423.51 g/mol. Its IUPAC name is methyl (2E,4E)-5-[2-[2-[[(3-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]phenyl]ethynyl]-2-methylhepta-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-5-[2-[2-[[(3-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]phenyl]ethynyl]-2-methylhepta-2,4,6-trienoate
PubChem CID166892126
Molecular FormulaC24H22FNO3S
Molecular Weight423.51 g/mol
Exact Mass423.13
IUPAC Namemethyl (2E,4E)-5-[2-[2-[[(3-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]phenyl]ethynyl]-2-methylhepta-2,4,6-trienoate
SMILESC=C/C(C#Cc1ccccc1N=S(C)(=O)c1cccc(F)c1)=C\C=C(/C)C(=O)OC
InChIInChI=1S/C24H22FNO3S/c1-5-19(14-13-18(2)24(27)29-3)15-16-20-9-6-7-12-23(20)26-30(4,28)22-11-8-10-21(25)17-22/h5-14,17H,1H2,2-4H3/b18-13+,19-14+
InChIKeyJIXPGDWNLWAEIT-JIBZRZDWSA-N
XLogP5.20
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-5-[2-[2-[[(3-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]phenyl]ethynyl]-2-methylhepta-2,4,6-trienoate?
The IUPAC name of methyl (2E,4E)-5-[2-[2-[[(3-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]phenyl]ethynyl]-2-methylhepta-2,4,6-trienoate (CID 166892126) is methyl (2E,4E)-5-[2-[2-[[(3-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]phenyl]ethynyl]-2-methylhepta-2,4,6-trienoate.
What is the SMILES notation for methyl (2E,4E)-5-[2-[2-[[(3-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]phenyl]ethynyl]-2-methylhepta-2,4,6-trienoate?
The canonical SMILES for methyl (2E,4E)-5-[2-[2-[[(3-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]phenyl]ethynyl]-2-methylhepta-2,4,6-trienoate is C=C/C(C#Cc1ccccc1N=S(C)(=O)c1cccc(F)c1)=C\C=C(/C)C(=O)OC.
What is the InChIKey of methyl (2E,4E)-5-[2-[2-[[(3-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]phenyl]ethynyl]-2-methylhepta-2,4,6-trienoate?
The InChIKey is JIXPGDWNLWAEIT-JIBZRZDWSA-N. The full InChI is InChI=1S/C24H22FNO3S/c1-5-19(14-13-18(2)24(27)29-3)15-16-20-9-6-7-12-23(20)26-30(4,28)22-11-8-10-21(25)17-22/h5-14,17H,1H2,2-4H3/b18-13+,19-14+.
What are the key properties of methyl (2E,4E)-5-[2-[2-[[(3-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]phenyl]ethynyl]-2-methylhepta-2,4,6-trienoate?
methyl (2E,4E)-5-[2-[2-[[(3-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]phenyl]ethynyl]-2-methylhepta-2,4,6-trienoate has a molecular weight of 423.51 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-5-[2-[2-[[(3-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]phenyl]ethynyl]-2-methylhepta-2,4,6-trienoate is sourced from PubChem (CID 166892126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).