1,5-dimethyl-4-[(E)-(3-methyl-1-naphthalen-2-yl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-phenylpyrazol-3-one

C26H22N4O2S — CID 46705021

IUPAC1,5-dimethyl-4-[(E)-(3-methyl-1-naphthalen-2-yl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-phenylpyrazol-3-one
SMILESCc1c(/C=C2\C(=O)N(c3ccc4ccccc4c3)C(=S)N2C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H22N4O2S/c1-17-22(24(31)30(28(17)3)20-11-5-4-6-12-20)16-23-25(32)29(26(33)27(23)2)21-14-13-18-9-7-8-10-19(18)15-21/h4-16H,1-3H3/b23-16+
InChIKeyPSAQYWZSBMIFCT-XQNSMLJCSA-N
MW454.56 g/mol
LogP4.24
Rot. Bonds3

About 1,5-dimethyl-4-[(E)-(3-methyl-1-naphthalen-2-yl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-phenylpyrazol-3-one

1,5-dimethyl-4-[(E)-(3-methyl-1-naphthalen-2-yl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-phenylpyrazol-3-one (PubChem CID 46705021) has the molecular formula C26H22N4O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is 1,5-dimethyl-4-[(E)-(3-methyl-1-naphthalen-2-yl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-4-[(E)-(3-methyl-1-naphthalen-2-yl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-phenylpyrazol-3-one
PubChem CID46705021
Molecular FormulaC26H22N4O2S
Molecular Weight454.56 g/mol
Exact Mass454.15
IUPAC Name1,5-dimethyl-4-[(E)-(3-methyl-1-naphthalen-2-yl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-phenylpyrazol-3-one
SMILESCc1c(/C=C2\C(=O)N(c3ccc4ccccc4c3)C(=S)N2C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H22N4O2S/c1-17-22(24(31)30(28(17)3)20-11-5-4-6-12-20)16-23-25(32)29(26(33)27(23)2)21-14-13-18-9-7-8-10-19(18)15-21/h4-16H,1-3H3/b23-16+
InChIKeyPSAQYWZSBMIFCT-XQNSMLJCSA-N
XLogP4.24
TPSA50.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(1-benzhydryl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 71959902
4-[(E)-[1-[(2R)-butan-2-yl]-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 92756973
4-[(3-ethyl-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 74523694
1-methyl-5-(naphthalen-1-ylmethylidene)-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 900277
5-[(4-chlorophenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 898928
(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126049522
(5Z)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 6526979
(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126051696
1-methyl-5-[(4-methylsulfanylphenyl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 2933601
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 1312192
(5Z)-5-[(2,4-diethoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126040120
4-[(E)-(5-chloro-3-oxo-1H-inden-2-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 45029104

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[(E)-(3-methyl-1-naphthalen-2-yl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-phenylpyrazol-3-one?
The IUPAC name of 1,5-dimethyl-4-[(E)-(3-methyl-1-naphthalen-2-yl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-phenylpyrazol-3-one (CID 46705021) is 1,5-dimethyl-4-[(E)-(3-methyl-1-naphthalen-2-yl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-phenylpyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-4-[(E)-(3-methyl-1-naphthalen-2-yl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-phenylpyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-4-[(E)-(3-methyl-1-naphthalen-2-yl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-phenylpyrazol-3-one is Cc1c(/C=C2\C(=O)N(c3ccc4ccccc4c3)C(=S)N2C)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1,5-dimethyl-4-[(E)-(3-methyl-1-naphthalen-2-yl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-phenylpyrazol-3-one?
The InChIKey is PSAQYWZSBMIFCT-XQNSMLJCSA-N. The full InChI is InChI=1S/C26H22N4O2S/c1-17-22(24(31)30(28(17)3)20-11-5-4-6-12-20)16-23-25(32)29(26(33)27(23)2)21-14-13-18-9-7-8-10-19(18)15-21/h4-16H,1-3H3/b23-16+.
What are the key properties of 1,5-dimethyl-4-[(E)-(3-methyl-1-naphthalen-2-yl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-phenylpyrazol-3-one?
1,5-dimethyl-4-[(E)-(3-methyl-1-naphthalen-2-yl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-phenylpyrazol-3-one has a molecular weight of 454.56 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[(E)-(3-methyl-1-naphthalen-2-yl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-phenylpyrazol-3-one is sourced from PubChem (CID 46705021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).