(2Z)-2-(benzenesulfonyl)-2-[3-(4-butylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile

C21H20N2O3S2 — CID 2014729

IUPAC(2Z)-2-(benzenesulfonyl)-2-[3-(4-butylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile
SMILESCCCCc1ccc(N2C(=O)CS/C2=C(/C#N)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H20N2O3S2/c1-2-3-7-16-10-12-17(13-11-16)23-20(24)15-27-21(23)19(14-22)28(25,26)18-8-5-4-6-9-18/h4-6,8-13H,2-3,7,15H2,1H3/b21-19-
InChIKeyGHGFOUGDUZVPFL-VZCXRCSSSA-N
MW412.54 g/mol
LogP4.28
Rot. Bonds6

About (2Z)-2-(benzenesulfonyl)-2-[3-(4-butylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile

(2Z)-2-(benzenesulfonyl)-2-[3-(4-butylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile (PubChem CID 2014729) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is (2Z)-2-(benzenesulfonyl)-2-[3-(4-butylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile.

Molecular Properties

Compound Name(2Z)-2-(benzenesulfonyl)-2-[3-(4-butylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile
PubChem CID2014729
Molecular FormulaC21H20N2O3S2
Molecular Weight412.54 g/mol
Exact Mass412.09
IUPAC Name(2Z)-2-(benzenesulfonyl)-2-[3-(4-butylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile
SMILESCCCCc1ccc(N2C(=O)CS/C2=C(/C#N)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H20N2O3S2/c1-2-3-7-16-10-12-17(13-11-16)23-20(24)15-27-21(23)19(14-22)28(25,26)18-8-5-4-6-9-18/h4-6,8-13H,2-3,7,15H2,1H3/b21-19-
InChIKeyGHGFOUGDUZVPFL-VZCXRCSSSA-N
XLogP4.28
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2Z)-2-cyano-2-[4-oxo-3-(4-phenoxyphenyl)-1,3-thiazolidin-2-ylidene]acetate
CID 144675323
(2E)-2-[(5S)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
CID 40783871
(2E)-2-[(5S)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide
CID 41066928
(2Z)-2-cyano-2-[4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide
CID 18875363
1-(4-butylphenyl)-3,4-diiodopyrrole-2,5-dione
CID 100958944
10-(4-butylphenyl)phenothiazine
CID 22381652
2-(4-butylphenyl)-4,5,6,7-tetrachloroisoindole-1,3-dione
CID 23991028
butylbenzene;carbonic acid
CID 158278492
(2Z)-N-benzyl-2-[5-[(4-butylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 18875028
(2E)-N-(4-butylphenyl)-2-[(5R)-5-[(3-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 40927336
1-(4-butylphenyl)-3-[4-(hydroxymethyl)phenyl]imidazolidin-2-one
CID 59456863
(triphenyl-λ4-sulfanyl) 4-butylbenzenesulfonate
CID 87459919

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(benzenesulfonyl)-2-[3-(4-butylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile?
The IUPAC name of (2Z)-2-(benzenesulfonyl)-2-[3-(4-butylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile (CID 2014729) is (2Z)-2-(benzenesulfonyl)-2-[3-(4-butylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile.
What is the SMILES notation for (2Z)-2-(benzenesulfonyl)-2-[3-(4-butylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile?
The canonical SMILES for (2Z)-2-(benzenesulfonyl)-2-[3-(4-butylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile is CCCCc1ccc(N2C(=O)CS/C2=C(/C#N)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (2Z)-2-(benzenesulfonyl)-2-[3-(4-butylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile?
The InChIKey is GHGFOUGDUZVPFL-VZCXRCSSSA-N. The full InChI is InChI=1S/C21H20N2O3S2/c1-2-3-7-16-10-12-17(13-11-16)23-20(24)15-27-21(23)19(14-22)28(25,26)18-8-5-4-6-9-18/h4-6,8-13H,2-3,7,15H2,1H3/b21-19-.
What are the key properties of (2Z)-2-(benzenesulfonyl)-2-[3-(4-butylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile?
(2Z)-2-(benzenesulfonyl)-2-[3-(4-butylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile has a molecular weight of 412.54 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(benzenesulfonyl)-2-[3-(4-butylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile is sourced from PubChem (CID 2014729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).