(2Z)-4,4-dimethyl-2-[(5E)-3-(2-methylphenyl)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopentanenitrile

C22H20N2O2S2 — CID 8653450

IUPAC(2Z)-4,4-dimethyl-2-[(5E)-3-(2-methylphenyl)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopentanenitrile
SMILESCc1ccccc1-n1c(=O)/c(=C\c2ccsc2)s/c1=C(/C#N)C(=O)C(C)(C)C
InChIInChI=1S/C22H20N2O2S2/c1-14-7-5-6-8-17(14)24-20(26)18(11-15-9-10-27-13-15)28-21(24)16(12-23)19(25)22(2,3)4/h5-11,13H,1-4H3/b18-11+,21-16-
InChIKeyYSJNWILHENTTGI-HDMRLRJASA-N
MW408.55 g/mol
LogP3.39
Rot. Bonds3

About (2Z)-4,4-dimethyl-2-[(5E)-3-(2-methylphenyl)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopentanenitrile

(2Z)-4,4-dimethyl-2-[(5E)-3-(2-methylphenyl)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopentanenitrile (PubChem CID 8653450) has the molecular formula C22H20N2O2S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is (2Z)-4,4-dimethyl-2-[(5E)-3-(2-methylphenyl)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopentanenitrile.

Molecular Properties

Compound Name(2Z)-4,4-dimethyl-2-[(5E)-3-(2-methylphenyl)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopentanenitrile
PubChem CID8653450
Molecular FormulaC22H20N2O2S2
Molecular Weight408.55 g/mol
Exact Mass408.10
IUPAC Name(2Z)-4,4-dimethyl-2-[(5E)-3-(2-methylphenyl)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopentanenitrile
SMILESCc1ccccc1-n1c(=O)/c(=C\c2ccsc2)s/c1=C(/C#N)C(=O)C(C)(C)C
InChIInChI=1S/C22H20N2O2S2/c1-14-7-5-6-8-17(14)24-20(26)18(11-15-9-10-27-13-15)28-21(24)16(12-23)19(25)22(2,3)4/h5-11,13H,1-4H3/b18-11+,21-16-
InChIKeyYSJNWILHENTTGI-HDMRLRJASA-N
XLogP3.39
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2Z)-4,4-dimethyl-2-[(5E)-3-(2-methylphenyl)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopentanenitrile with MolForge

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Related Compounds

(2E)-2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2395223
(2Z)-2-[(5E)-5-[(3-bromophenyl)methylidene]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6052882
(2Z)-2-[(5E)-3-(2,3-dimethylphenyl)-5-[(1-methylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 42934851
4-[(Z)-[(2Z)-2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
CID 8653023
2-[(5E)-5-benzylidene-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 18074846
2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 3893001
methyl 4-[(Z)-[(2Z)-2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 2372099
(2Z)-2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 6281882
2-cyano-2-[3-(2-methylphenyl)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide
CID 1421490
(2Z)-2-[(5E)-5-[(4-bromophenyl)methylidene]-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2472943
2-[(5E)-3-ethyl-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 17409888
(2Z)-2-[(5Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 25348947

Frequently Asked Questions

What is the IUPAC name of (2Z)-4,4-dimethyl-2-[(5E)-3-(2-methylphenyl)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopentanenitrile?
The IUPAC name of (2Z)-4,4-dimethyl-2-[(5E)-3-(2-methylphenyl)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopentanenitrile (CID 8653450) is (2Z)-4,4-dimethyl-2-[(5E)-3-(2-methylphenyl)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopentanenitrile.
What is the SMILES notation for (2Z)-4,4-dimethyl-2-[(5E)-3-(2-methylphenyl)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopentanenitrile?
The canonical SMILES for (2Z)-4,4-dimethyl-2-[(5E)-3-(2-methylphenyl)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopentanenitrile is Cc1ccccc1-n1c(=O)/c(=C\c2ccsc2)s/c1=C(/C#N)C(=O)C(C)(C)C.
What is the InChIKey of (2Z)-4,4-dimethyl-2-[(5E)-3-(2-methylphenyl)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopentanenitrile?
The InChIKey is YSJNWILHENTTGI-HDMRLRJASA-N. The full InChI is InChI=1S/C22H20N2O2S2/c1-14-7-5-6-8-17(14)24-20(26)18(11-15-9-10-27-13-15)28-21(24)16(12-23)19(25)22(2,3)4/h5-11,13H,1-4H3/b18-11+,21-16-.
What are the key properties of (2Z)-4,4-dimethyl-2-[(5E)-3-(2-methylphenyl)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopentanenitrile?
(2Z)-4,4-dimethyl-2-[(5E)-3-(2-methylphenyl)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopentanenitrile has a molecular weight of 408.55 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4,4-dimethyl-2-[(5E)-3-(2-methylphenyl)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopentanenitrile is sourced from PubChem (CID 8653450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).