4-[3-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]oxy-4-methoxy-N-methylanilino]chromen-2-one

C24H20FNO5S — CID 158136587

IUPAC4-[3-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]oxy-4-methoxy-N-methylanilino]chromen-2-one
SMILESC=S(=O)(Oc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC)c1ccc(F)cc1
InChIInChI=1S/C24H20FNO5S/c1-26(20-15-24(27)30-21-7-5-4-6-19(20)21)17-10-13-22(29-2)23(14-17)31-32(3,28)18-11-8-16(25)9-12-18/h4-15H,3H2,1-2H3
InChIKeyIWKLITJPMLOZFE-UHFFFAOYSA-N
MW453.49 g/mol
LogP4.78
Rot. Bonds6

About 4-[3-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]oxy-4-methoxy-N-methylanilino]chromen-2-one

4-[3-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]oxy-4-methoxy-N-methylanilino]chromen-2-one (PubChem CID 158136587) has the molecular formula C24H20FNO5S and a molecular weight of 453.49 g/mol. Its IUPAC name is 4-[3-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]oxy-4-methoxy-N-methylanilino]chromen-2-one.

Molecular Properties

Compound Name4-[3-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]oxy-4-methoxy-N-methylanilino]chromen-2-one
PubChem CID158136587
Molecular FormulaC24H20FNO5S
Molecular Weight453.49 g/mol
Exact Mass453.10
IUPAC Name4-[3-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]oxy-4-methoxy-N-methylanilino]chromen-2-one
SMILESC=S(=O)(Oc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC)c1ccc(F)cc1
InChIInChI=1S/C24H20FNO5S/c1-26(20-15-24(27)30-21-7-5-4-6-19(20)21)17-10-13-22(29-2)23(14-17)31-32(3,28)18-11-8-16(25)9-12-18/h4-15H,3H2,1-2H3
InChIKeyIWKLITJPMLOZFE-UHFFFAOYSA-N
XLogP4.78
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3-ethoxy-4-methoxy-N-methylanilino)chromen-2-one;4-[3-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]oxy-4-methoxy-N-methylanilino]chromen-2-one;4-[4-methoxy-N-methyl-3-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]oxyanilino]chromen-2-one;[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] prop-2-enoate
CID 158136586
[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 4-methylbenzenesulfonate
CID 135265484
formaldehyde;4-[4-methoxy-N-methyl-3-(methylamino)anilino]chromen-2-one
CID 145279050
[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 3-methylbut-2-enoate
CID 135265494
4-[3-(2-amino-3-hydroxybutanoyl)-4-methoxy-N-methylanilino]chromen-2-one
CID 175576953
4-[4-methoxy-N-methyl-3-(2-piperidin-1-ylethoxy)anilino]chromen-2-one
CID 135259640
4-[4-methoxy-N-methyl-3-(11-oxododecoxy)anilino]chromen-2-one
CID 160882643
methyl 2-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]anilino]-2-oxoacetate
CID 135259626
N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 175389088
methoxymethane;4-[4-methoxy-N-methyl-3-(methylamino)anilino]chromen-2-one;pentanedial
CID 145279080
N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]pent-4-enamide
CID 135265412
N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-2-(propan-2-ylamino)propanamide
CID 175380473

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]oxy-4-methoxy-N-methylanilino]chromen-2-one?
The IUPAC name of 4-[3-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]oxy-4-methoxy-N-methylanilino]chromen-2-one (CID 158136587) is 4-[3-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]oxy-4-methoxy-N-methylanilino]chromen-2-one.
What is the SMILES notation for 4-[3-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]oxy-4-methoxy-N-methylanilino]chromen-2-one?
The canonical SMILES for 4-[3-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]oxy-4-methoxy-N-methylanilino]chromen-2-one is C=S(=O)(Oc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC)c1ccc(F)cc1.
What is the InChIKey of 4-[3-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]oxy-4-methoxy-N-methylanilino]chromen-2-one?
The InChIKey is IWKLITJPMLOZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FNO5S/c1-26(20-15-24(27)30-21-7-5-4-6-19(20)21)17-10-13-22(29-2)23(14-17)31-32(3,28)18-11-8-16(25)9-12-18/h4-15H,3H2,1-2H3.
What are the key properties of 4-[3-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]oxy-4-methoxy-N-methylanilino]chromen-2-one?
4-[3-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]oxy-4-methoxy-N-methylanilino]chromen-2-one has a molecular weight of 453.49 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]oxy-4-methoxy-N-methylanilino]chromen-2-one is sourced from PubChem (CID 158136587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).