2-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzo[f]chromen-3-one

C22H14N2O2S — CID 4574501

IUPAC2-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzo[f]chromen-3-one
SMILESO=c1oc2ccc3ccccc3c2cc1-c1cn(-c2ccccc2)c(=S)[nH]1
InChIInChI=1S/C22H14N2O2S/c25-21-18(19-13-24(22(27)23-19)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-20(17)26-21/h1-13H,(H,23,27)
InChIKeyGZYSRQZFJQNFCS-UHFFFAOYSA-N
MW370.43 g/mol
LogP5.46
Rot. Bonds2

About 2-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzo[f]chromen-3-one

2-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzo[f]chromen-3-one (PubChem CID 4574501) has the molecular formula C22H14N2O2S and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzo[f]chromen-3-one.

Molecular Properties

Compound Name2-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzo[f]chromen-3-one
PubChem CID4574501
Molecular FormulaC22H14N2O2S
Molecular Weight370.43 g/mol
Exact Mass370.08
IUPAC Name2-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzo[f]chromen-3-one
SMILESO=c1oc2ccc3ccccc3c2cc1-c1cn(-c2ccccc2)c(=S)[nH]1
InChIInChI=1S/C22H14N2O2S/c25-21-18(19-13-24(22(27)23-19)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-20(17)26-21/h1-13H,(H,23,27)
InChIKeyGZYSRQZFJQNFCS-UHFFFAOYSA-N
XLogP5.46
TPSA50.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.43
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-oxo-6-(3-oxobenzo[f]chromen-2-yl)-1H-pyridine-3-carbonitrile
CID 71770112
2-(1H-benzimidazol-3-ium-2-yl)benzo[f]chromen-3-one
CID 2054739
3-[3-(4-chloro-2-methylphenyl)-2-sulfanylidene-1H-imidazol-5-yl]chromen-2-one
CID 23819084
2-(4-hydroxyphenyl)benzo[f]chromen-3-one
CID 102366848
2-(4-anthracen-9-ylphenyl)benzo[f]chromen-3-one
CID 102171378
2-iodobenzo[f]chromen-3-one
CID 71734520
3'-(3-oxobenzo[f]chromen-2-yl)-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one
CID 139228172
2-(3,4-dimethoxyphenyl)benzo[f]chromen-3-one
CID 747847
2-(5-acetyl-6-oxopyran-2-yl)benzo[f]chromen-3-one
CID 71770111
2-[4-(4-hydroxyphenyl)-6-(3-oxobenzo[f]chromen-2-yl)-2-pyridinyl]benzo[f]chromen-3-one
CID 155812709
2-(3,5-dimethyl-1,4-diphenylpyrazolo[5,4-b]pyridin-6-yl)benzo[f]chromen-3-one
CID 150484079
2-nitrobenzo[f]chromen-3-one
CID 13399886

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzo[f]chromen-3-one?
The IUPAC name of 2-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzo[f]chromen-3-one (CID 4574501) is 2-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzo[f]chromen-3-one.
What is the SMILES notation for 2-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzo[f]chromen-3-one?
The canonical SMILES for 2-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzo[f]chromen-3-one is O=c1oc2ccc3ccccc3c2cc1-c1cn(-c2ccccc2)c(=S)[nH]1.
What is the InChIKey of 2-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzo[f]chromen-3-one?
The InChIKey is GZYSRQZFJQNFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O2S/c25-21-18(19-13-24(22(27)23-19)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-20(17)26-21/h1-13H,(H,23,27).
What are the key properties of 2-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzo[f]chromen-3-one?
2-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzo[f]chromen-3-one has a molecular weight of 370.43 g/mol, XLogP of 5.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzo[f]chromen-3-one is sourced from PubChem (CID 4574501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).