3-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)chromen-2-one

C18H12N2O2S — CID 3380837

IUPAC3-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1cn(-c2ccccc2)c(=S)[nH]1
InChIInChI=1S/C18H12N2O2S/c21-17-14(10-12-6-4-5-9-16(12)22-17)15-11-20(18(23)19-15)13-7-2-1-3-8-13/h1-11H,(H,19,23)
InChIKeyPQLXBUALUZFSAJ-UHFFFAOYSA-N
MW320.37 g/mol
LogP4.31
Rot. Bonds2

About 3-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)chromen-2-one

3-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)chromen-2-one (PubChem CID 3380837) has the molecular formula C18H12N2O2S and a molecular weight of 320.37 g/mol. Its IUPAC name is 3-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)chromen-2-one.

Molecular Properties

Compound Name3-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)chromen-2-one
PubChem CID3380837
Molecular FormulaC18H12N2O2S
Molecular Weight320.37 g/mol
Exact Mass320.06
IUPAC Name3-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1cn(-c2ccccc2)c(=S)[nH]1
InChIInChI=1S/C18H12N2O2S/c21-17-14(10-12-6-4-5-9-16(12)22-17)15-11-20(18(23)19-15)13-7-2-1-3-8-13/h1-11H,(H,19,23)
InChIKeyPQLXBUALUZFSAJ-UHFFFAOYSA-N
XLogP4.31
TPSA50.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2-methoxyphenyl)-3-phenyl-1H-imidazole-2-thione
CID 5019385
N-((2-oxo-2H-chromen-6-yl)carbamothioyl)acetamide
CID 945468
1-(2-Oxo-2H-chromene-3-carbonyl)-3-(3-methylphenyl)thiourea (2a)
CID 18884892
1-(2-Oxo-2h-chromene-3-carbonyl)-3-(2-methoxyphenyl)thiourea
CID 118855515
1-(2-Oxo-2H-chromene-3-carbonyl)-3-(3-chlorophenyl)thiourea (2e)
CID 118855518
4-[5-(2-oxochromen-3-yl)-2-sulfanylidene-1H-imidazol-3-yl]benzoic acid
CID 4085083
4-anilino-3-(piperidin-1-ylmethyl)-2H-chromen-2-one
CID 3341249
1-(2-Oxo-2H-chromene-3-carbonyl)-3-(3-fluorophenyl)thiourea (2c)
CID 118855516
1-(2-Oxo-2H-chromene-3-carbonyl)-3-(2-chlorophenyl)thiourea (2g)
CID 118855520
1-(2-Oxo-2H-chromene-3-carbonyl)-3-(4-chlorophenyl)thiourea (2i)
CID 118855522
1-(2-Oxo-2H-chromene-3-carbonyl)-3-(3-methoxyphenyl)thiourea (2k)
CID 118855524
3-(4-((p-Toluidino)methyl)-5-thioxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)-2H-chromen-2-one (11c)
CID 122164716

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)chromen-2-one?
The IUPAC name of 3-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)chromen-2-one (CID 3380837) is 3-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)chromen-2-one.
What is the SMILES notation for 3-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)chromen-2-one?
The canonical SMILES for 3-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)chromen-2-one is O=c1oc2ccccc2cc1-c1cn(-c2ccccc2)c(=S)[nH]1.
What is the InChIKey of 3-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)chromen-2-one?
The InChIKey is PQLXBUALUZFSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O2S/c21-17-14(10-12-6-4-5-9-16(12)22-17)15-11-20(18(23)19-15)13-7-2-1-3-8-13/h1-11H,(H,19,23).
What are the key properties of 3-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)chromen-2-one?
3-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)chromen-2-one has a molecular weight of 320.37 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)chromen-2-one is sourced from PubChem (CID 3380837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).