3-[1-(4-chlorophenyl)-2-prop-2-enylsulfanylimidazol-4-yl]chromen-2-one

C21H15ClN2O2S — CID 23793675

IUPAC3-[1-(4-chlorophenyl)-2-prop-2-enylsulfanylimidazol-4-yl]chromen-2-one
SMILESC=CCSc1nc(-c2cc3ccccc3oc2=O)cn1-c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClN2O2S/c1-2-11-27-21-23-18(13-24(21)16-9-7-15(22)8-10-16)17-12-14-5-3-4-6-19(14)26-20(17)25/h2-10,12-13H,1,11H2
InChIKeyCUUXJHNGVOIXCJ-UHFFFAOYSA-N
MW394.88 g/mol
LogP5.58
Rot. Bonds5

About 3-[1-(4-chlorophenyl)-2-prop-2-enylsulfanylimidazol-4-yl]chromen-2-one

3-[1-(4-chlorophenyl)-2-prop-2-enylsulfanylimidazol-4-yl]chromen-2-one (PubChem CID 23793675) has the molecular formula C21H15ClN2O2S and a molecular weight of 394.88 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)-2-prop-2-enylsulfanylimidazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)-2-prop-2-enylsulfanylimidazol-4-yl]chromen-2-one
PubChem CID23793675
Molecular FormulaC21H15ClN2O2S
Molecular Weight394.88 g/mol
Exact Mass394.05
IUPAC Name3-[1-(4-chlorophenyl)-2-prop-2-enylsulfanylimidazol-4-yl]chromen-2-one
SMILESC=CCSc1nc(-c2cc3ccccc3oc2=O)cn1-c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClN2O2S/c1-2-11-27-21-23-18(13-24(21)16-9-7-15(22)8-10-16)17-12-14-5-3-4-6-19(14)26-20(17)25/h2-10,12-13H,1,11H2
InChIKeyCUUXJHNGVOIXCJ-UHFFFAOYSA-N
XLogP5.58
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.88
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)-2-prop-2-enylsulfanylimidazol-4-yl]chromen-2-one?
The IUPAC name of 3-[1-(4-chlorophenyl)-2-prop-2-enylsulfanylimidazol-4-yl]chromen-2-one (CID 23793675) is 3-[1-(4-chlorophenyl)-2-prop-2-enylsulfanylimidazol-4-yl]chromen-2-one.
What is the SMILES notation for 3-[1-(4-chlorophenyl)-2-prop-2-enylsulfanylimidazol-4-yl]chromen-2-one?
The canonical SMILES for 3-[1-(4-chlorophenyl)-2-prop-2-enylsulfanylimidazol-4-yl]chromen-2-one is C=CCSc1nc(-c2cc3ccccc3oc2=O)cn1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[1-(4-chlorophenyl)-2-prop-2-enylsulfanylimidazol-4-yl]chromen-2-one?
The InChIKey is CUUXJHNGVOIXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O2S/c1-2-11-27-21-23-18(13-24(21)16-9-7-15(22)8-10-16)17-12-14-5-3-4-6-19(14)26-20(17)25/h2-10,12-13H,1,11H2.
What are the key properties of 3-[1-(4-chlorophenyl)-2-prop-2-enylsulfanylimidazol-4-yl]chromen-2-one?
3-[1-(4-chlorophenyl)-2-prop-2-enylsulfanylimidazol-4-yl]chromen-2-one has a molecular weight of 394.88 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)-2-prop-2-enylsulfanylimidazol-4-yl]chromen-2-one is sourced from PubChem (CID 23793675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).