1,5-dimethyl-4-[(4E)-4-[(3-methylthiophen-2-yl)methylidene]-5-oxo-2-propan-2-ylsulfanylimidazol-1-yl]-2-phenylpyrazol-3-one

C23H24N4O2S2 — CID 98573346

IUPAC1,5-dimethyl-4-[(4E)-4-[(3-methylthiophen-2-yl)methylidene]-5-oxo-2-propan-2-ylsulfanylimidazol-1-yl]-2-phenylpyrazol-3-one
SMILESCc1ccsc1/C=C1/N=C(SC(C)C)N(c2c(C)n(C)n(-c3ccccc3)c2=O)C1=O
InChIInChI=1S/C23H24N4O2S2/c1-14(2)31-23-24-18(13-19-15(3)11-12-30-19)21(28)26(23)20-16(4)25(5)27(22(20)29)17-9-7-6-8-10-17/h6-14H,1-5H3/b18-13+
InChIKeyZQCUBPZNFRNQSI-QGOAFFKASA-N
MW452.61 g/mol
LogP4.74
Rot. Bonds4

About 1,5-dimethyl-4-[(4E)-4-[(3-methylthiophen-2-yl)methylidene]-5-oxo-2-propan-2-ylsulfanylimidazol-1-yl]-2-phenylpyrazol-3-one

1,5-dimethyl-4-[(4E)-4-[(3-methylthiophen-2-yl)methylidene]-5-oxo-2-propan-2-ylsulfanylimidazol-1-yl]-2-phenylpyrazol-3-one (PubChem CID 98573346) has the molecular formula C23H24N4O2S2 and a molecular weight of 452.61 g/mol. Its IUPAC name is 1,5-dimethyl-4-[(4E)-4-[(3-methylthiophen-2-yl)methylidene]-5-oxo-2-propan-2-ylsulfanylimidazol-1-yl]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-4-[(4E)-4-[(3-methylthiophen-2-yl)methylidene]-5-oxo-2-propan-2-ylsulfanylimidazol-1-yl]-2-phenylpyrazol-3-one
PubChem CID98573346
Molecular FormulaC23H24N4O2S2
Molecular Weight452.61 g/mol
Exact Mass452.13
IUPAC Name1,5-dimethyl-4-[(4E)-4-[(3-methylthiophen-2-yl)methylidene]-5-oxo-2-propan-2-ylsulfanylimidazol-1-yl]-2-phenylpyrazol-3-one
SMILESCc1ccsc1/C=C1/N=C(SC(C)C)N(c2c(C)n(C)n(-c3ccccc3)c2=O)C1=O
InChIInChI=1S/C23H24N4O2S2/c1-14(2)31-23-24-18(13-19-15(3)11-12-30-19)21(28)26(23)20-16(4)25(5)27(22(20)29)17-9-7-6-8-10-17/h6-14H,1-5H3/b18-13+
InChIKeyZQCUBPZNFRNQSI-QGOAFFKASA-N
XLogP4.74
TPSA59.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.61
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-benzylidene-3-phenyl-2-propan-2-ylsulfanylimidazol-4-one
CID 11023709
1,5-dimethyl-4-[5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]-2-phenylpyrazol-3-one
CID 1274959
4-[(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1275177
1,5-dimethyl-2-phenyl-4-[1,2,2-tris(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrazol-3-one
CID 3366535
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4755575
(5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(2-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 16636931
4-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 6207629
4-(2,6-dimethyl-4-thiophen-2-ylpyridin-1-ium-1-yl)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1112946
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6533008
1,5-dimethyl-2-phenyl-4-[5-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]tetrazol-1-yl]pyrazol-3-one
CID 55590579
(5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6531985
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1368680

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[(4E)-4-[(3-methylthiophen-2-yl)methylidene]-5-oxo-2-propan-2-ylsulfanylimidazol-1-yl]-2-phenylpyrazol-3-one?
The IUPAC name of 1,5-dimethyl-4-[(4E)-4-[(3-methylthiophen-2-yl)methylidene]-5-oxo-2-propan-2-ylsulfanylimidazol-1-yl]-2-phenylpyrazol-3-one (CID 98573346) is 1,5-dimethyl-4-[(4E)-4-[(3-methylthiophen-2-yl)methylidene]-5-oxo-2-propan-2-ylsulfanylimidazol-1-yl]-2-phenylpyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-4-[(4E)-4-[(3-methylthiophen-2-yl)methylidene]-5-oxo-2-propan-2-ylsulfanylimidazol-1-yl]-2-phenylpyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-4-[(4E)-4-[(3-methylthiophen-2-yl)methylidene]-5-oxo-2-propan-2-ylsulfanylimidazol-1-yl]-2-phenylpyrazol-3-one is Cc1ccsc1/C=C1/N=C(SC(C)C)N(c2c(C)n(C)n(-c3ccccc3)c2=O)C1=O.
What is the InChIKey of 1,5-dimethyl-4-[(4E)-4-[(3-methylthiophen-2-yl)methylidene]-5-oxo-2-propan-2-ylsulfanylimidazol-1-yl]-2-phenylpyrazol-3-one?
The InChIKey is ZQCUBPZNFRNQSI-QGOAFFKASA-N. The full InChI is InChI=1S/C23H24N4O2S2/c1-14(2)31-23-24-18(13-19-15(3)11-12-30-19)21(28)26(23)20-16(4)25(5)27(22(20)29)17-9-7-6-8-10-17/h6-14H,1-5H3/b18-13+.
What are the key properties of 1,5-dimethyl-4-[(4E)-4-[(3-methylthiophen-2-yl)methylidene]-5-oxo-2-propan-2-ylsulfanylimidazol-1-yl]-2-phenylpyrazol-3-one?
1,5-dimethyl-4-[(4E)-4-[(3-methylthiophen-2-yl)methylidene]-5-oxo-2-propan-2-ylsulfanylimidazol-1-yl]-2-phenylpyrazol-3-one has a molecular weight of 452.61 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[(4E)-4-[(3-methylthiophen-2-yl)methylidene]-5-oxo-2-propan-2-ylsulfanylimidazol-1-yl]-2-phenylpyrazol-3-one is sourced from PubChem (CID 98573346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).