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

C29H26N4O2S — CID 71959902

IUPAC4-[(1-benzhydryl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(C=C2C(=O)N(C(c3ccccc3)c3ccccc3)C(=S)N2C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C29H26N4O2S/c1-20-24(27(34)33(31(20)3)23-17-11-6-12-18-23)19-25-28(35)32(29(36)30(25)2)26(21-13-7-4-8-14-21)22-15-9-5-10-16-22/h4-19,26H,1-3H3
InChIKeyZTQJOMLUZDSDCM-UHFFFAOYSA-N
MW494.62 g/mol
LogP4.67
Rot. Bonds5

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

4-[(1-benzhydryl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 71959902) has the molecular formula C29H26N4O2S and a molecular weight of 494.62 g/mol. Its IUPAC name is 4-[(1-benzhydryl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(1-benzhydryl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID71959902
Molecular FormulaC29H26N4O2S
Molecular Weight494.62 g/mol
Exact Mass494.18
IUPAC Name4-[(1-benzhydryl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(C=C2C(=O)N(C(c3ccccc3)c3ccccc3)C(=S)N2C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C29H26N4O2S/c1-20-24(27(34)33(31(20)3)23-17-11-6-12-18-23)19-25-28(35)32(29(36)30(25)2)26(21-13-7-4-8-14-21)22-15-9-5-10-16-22/h4-19,26H,1-3H3
InChIKeyZTQJOMLUZDSDCM-UHFFFAOYSA-N
XLogP4.67
TPSA50.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 54.67
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-[(E)-[1-[(2R)-butan-2-yl]-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 92756973
1,5-dimethyl-4-[(E)-(3-methyl-1-naphthalen-2-yl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-phenylpyrazol-3-one
CID 46705021
4-[(3-ethyl-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 74523694
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-phenylmethyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride
CID 90486595
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
4-[(E)-(5-chloro-3-oxo-1H-inden-2-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 45029104
1-N,4-N-bis[(E)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]piperazine-1,4-dicarbothioamide
CID 5470417
CID 175754430
CID 175754430
4-[(3-chlorophenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 2841663
methyl 2-[(5Z)-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 57386479
[(Z)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]urea
CID 6267835
1,5-dimethyl-4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-2-phenylpyrazol-3-one
CID 6433853

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzhydryl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(1-benzhydryl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 71959902) is 4-[(1-benzhydryl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(1-benzhydryl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(1-benzhydryl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(C=C2C(=O)N(C(c3ccccc3)c3ccccc3)C(=S)N2C)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[(1-benzhydryl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is ZTQJOMLUZDSDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O2S/c1-20-24(27(34)33(31(20)3)23-17-11-6-12-18-23)19-25-28(35)32(29(36)30(25)2)26(21-13-7-4-8-14-21)22-15-9-5-10-16-22/h4-19,26H,1-3H3.
What are the key properties of 4-[(1-benzhydryl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(1-benzhydryl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 494.62 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzhydryl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 71959902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).