(5E)-3-methyl-2-methylsulfanyl-5-[(4-oxochromen-3-yl)methylidene]imidazol-4-one

C15H12N2O3S — CID 50908837

IUPAC(5E)-3-methyl-2-methylsulfanyl-5-[(4-oxochromen-3-yl)methylidene]imidazol-4-one
SMILESCSC1=N/C(=C/c2coc3ccccc3c2=O)C(=O)N1C
InChIInChI=1S/C15H12N2O3S/c1-17-14(19)11(16-15(17)21-2)7-9-8-20-12-6-4-3-5-10(12)13(9)18/h3-8H,1-2H3/b11-7+
InChIKeySUELWDFFVNPJTN-YRNVUSSQSA-N
MW300.34 g/mol
LogP2.32
Rot. Bonds1

About (5E)-3-methyl-2-methylsulfanyl-5-[(4-oxochromen-3-yl)methylidene]imidazol-4-one

(5E)-3-methyl-2-methylsulfanyl-5-[(4-oxochromen-3-yl)methylidene]imidazol-4-one (PubChem CID 50908837) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is (5E)-3-methyl-2-methylsulfanyl-5-[(4-oxochromen-3-yl)methylidene]imidazol-4-one.

Molecular Properties

Compound Name(5E)-3-methyl-2-methylsulfanyl-5-[(4-oxochromen-3-yl)methylidene]imidazol-4-one
PubChem CID50908837
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name(5E)-3-methyl-2-methylsulfanyl-5-[(4-oxochromen-3-yl)methylidene]imidazol-4-one
SMILESCSC1=N/C(=C/c2coc3ccccc3c2=O)C(=O)N1C
InChIInChI=1S/C15H12N2O3S/c1-17-14(19)11(16-15(17)21-2)7-9-8-20-12-6-4-3-5-10(12)13(9)18/h3-8H,1-2H3/b11-7+
InChIKeySUELWDFFVNPJTN-YRNVUSSQSA-N
XLogP2.32
TPSA62.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-(1-benzofuran-3-ylmethylidene)-3-methyl-2-methylsulfanylimidazol-4-one
CID 71299847
5-[(2-hydroxyphenyl)methylidene]-3-methyl-2-methylsulfanylimidazol-4-one
CID 78627955
2-(4-methoxyphenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
CID 5056371
2-(4-chlorophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
CID 4203641
(4Z)-2-(4-chlorophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
CID 6523640
(4Z)-2-(3-bromophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
CID 6512926
(4Z)-4-[(4-oxochromen-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
CID 16754370
5-[(4-oxochromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2186033
2-(2-nitrophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
CID 3391184
N-methyl-1-(4-oxochromen-3-yl)methanimine oxide
CID 1480882
2-(5-bromo-3-pyridinyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
CID 4083180
7-imino-2-methyl-6-[(4-oxochromen-3-yl)methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 4886012

Frequently Asked Questions

What is the IUPAC name of (5E)-3-methyl-2-methylsulfanyl-5-[(4-oxochromen-3-yl)methylidene]imidazol-4-one?
The IUPAC name of (5E)-3-methyl-2-methylsulfanyl-5-[(4-oxochromen-3-yl)methylidene]imidazol-4-one (CID 50908837) is (5E)-3-methyl-2-methylsulfanyl-5-[(4-oxochromen-3-yl)methylidene]imidazol-4-one.
What is the SMILES notation for (5E)-3-methyl-2-methylsulfanyl-5-[(4-oxochromen-3-yl)methylidene]imidazol-4-one?
The canonical SMILES for (5E)-3-methyl-2-methylsulfanyl-5-[(4-oxochromen-3-yl)methylidene]imidazol-4-one is CSC1=N/C(=C/c2coc3ccccc3c2=O)C(=O)N1C.
What is the InChIKey of (5E)-3-methyl-2-methylsulfanyl-5-[(4-oxochromen-3-yl)methylidene]imidazol-4-one?
The InChIKey is SUELWDFFVNPJTN-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H12N2O3S/c1-17-14(19)11(16-15(17)21-2)7-9-8-20-12-6-4-3-5-10(12)13(9)18/h3-8H,1-2H3/b11-7+.
What are the key properties of (5E)-3-methyl-2-methylsulfanyl-5-[(4-oxochromen-3-yl)methylidene]imidazol-4-one?
(5E)-3-methyl-2-methylsulfanyl-5-[(4-oxochromen-3-yl)methylidene]imidazol-4-one has a molecular weight of 300.34 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-methyl-2-methylsulfanyl-5-[(4-oxochromen-3-yl)methylidene]imidazol-4-one is sourced from PubChem (CID 50908837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).