(2Z,4E)-2,4-bis[(2-methylphenyl)methylidene]-5-phenylthiolan-3-one

C26H22OS — CID 102404590

IUPAC(2Z,4E)-2,4-bis[(2-methylphenyl)methylidene]-5-phenylthiolan-3-one
SMILESCc1ccccc1/C=C1\SC(c2ccccc2)/C(=C/c2ccccc2C)C1=O
InChIInChI=1S/C26H22OS/c1-18-10-6-8-14-21(18)16-23-25(27)24(17-22-15-9-7-11-19(22)2)28-26(23)20-12-4-3-5-13-20/h3-17,26H,1-2H3/b23-16+,24-17-
InChIKeyJZXDIQXJPIJRQJ-ZNLNQYBNSA-N
MW382.53 g/mol
LogP6.79
Rot. Bonds3

About (2Z,4E)-2,4-bis[(2-methylphenyl)methylidene]-5-phenylthiolan-3-one

(2Z,4E)-2,4-bis[(2-methylphenyl)methylidene]-5-phenylthiolan-3-one (PubChem CID 102404590) has the molecular formula C26H22OS and a molecular weight of 382.53 g/mol. Its IUPAC name is (2Z,4E)-2,4-bis[(2-methylphenyl)methylidene]-5-phenylthiolan-3-one.

Molecular Properties

Compound Name(2Z,4E)-2,4-bis[(2-methylphenyl)methylidene]-5-phenylthiolan-3-one
PubChem CID102404590
Molecular FormulaC26H22OS
Molecular Weight382.53 g/mol
Exact Mass382.14
IUPAC Name(2Z,4E)-2,4-bis[(2-methylphenyl)methylidene]-5-phenylthiolan-3-one
SMILESCc1ccccc1/C=C1\SC(c2ccccc2)/C(=C/c2ccccc2C)C1=O
InChIInChI=1S/C26H22OS/c1-18-10-6-8-14-21(18)16-23-25(27)24(17-22-15-9-7-11-19(22)2)28-26(23)20-12-4-3-5-13-20/h3-17,26H,1-2H3/b23-16+,24-17-
InChIKeyJZXDIQXJPIJRQJ-ZNLNQYBNSA-N
XLogP6.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[(2-methoxyphenyl)methylidene]-2-phenylthiochromen-4-one
CID 6172290
5-[(2-methylphenyl)methylidene]-2-phenyl-1,3-thiazol-4-one
CID 175143349
(3Z,5Z)-3,5-bis[(2-methylphenyl)methylidene]thian-4-one
CID 15567512
(5E)-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2302246
9,10-bis[(2-methylphenyl)methylidene]anthracene
CID 10738810
(2E,6E)-4-tert-butyl-3-methyl-2,6-bis[(2-methylphenyl)methylidene]cyclohexan-1-one
CID 134880193
(5Z)-3-(2-methylphenyl)-5-[(2-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18836638
(3Z,5Z)-1-methyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-1-ium-4-one
CID 2427469
(3Z,5Z)-1-methyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-4-one
CID 2427470
(5Z)-2-(2,6-dimethylphenyl)imino-5-[(2-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135841138
(5E)-3-ethyl-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252231
3-[5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2920102

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2,4-bis[(2-methylphenyl)methylidene]-5-phenylthiolan-3-one?
The IUPAC name of (2Z,4E)-2,4-bis[(2-methylphenyl)methylidene]-5-phenylthiolan-3-one (CID 102404590) is (2Z,4E)-2,4-bis[(2-methylphenyl)methylidene]-5-phenylthiolan-3-one.
What is the SMILES notation for (2Z,4E)-2,4-bis[(2-methylphenyl)methylidene]-5-phenylthiolan-3-one?
The canonical SMILES for (2Z,4E)-2,4-bis[(2-methylphenyl)methylidene]-5-phenylthiolan-3-one is Cc1ccccc1/C=C1\SC(c2ccccc2)/C(=C/c2ccccc2C)C1=O.
What is the InChIKey of (2Z,4E)-2,4-bis[(2-methylphenyl)methylidene]-5-phenylthiolan-3-one?
The InChIKey is JZXDIQXJPIJRQJ-ZNLNQYBNSA-N. The full InChI is InChI=1S/C26H22OS/c1-18-10-6-8-14-21(18)16-23-25(27)24(17-22-15-9-7-11-19(22)2)28-26(23)20-12-4-3-5-13-20/h3-17,26H,1-2H3/b23-16+,24-17-.
What are the key properties of (2Z,4E)-2,4-bis[(2-methylphenyl)methylidene]-5-phenylthiolan-3-one?
(2Z,4E)-2,4-bis[(2-methylphenyl)methylidene]-5-phenylthiolan-3-one has a molecular weight of 382.53 g/mol, XLogP of 6.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2,4-bis[(2-methylphenyl)methylidene]-5-phenylthiolan-3-one is sourced from PubChem (CID 102404590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).