2-[5-[(4-chlorophenyl)methylidene]-3-(1-methoxypropan-2-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile

C21H22ClN3O3S — CID 3434310

IUPAC2-[5-[(4-chlorophenyl)methylidene]-3-(1-methoxypropan-2-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
SMILESCOCC(C)n1c(=C(C#N)C(=O)N2CCCC2)sc(=Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C21H22ClN3O3S/c1-14(13-28-2)25-20(27)18(11-15-5-7-16(22)8-6-15)29-21(25)17(12-23)19(26)24-9-3-4-10-24/h5-8,11,14H,3-4,9-10,13H2,1-2H3
InChIKeyWVYJZSHWCZZSIS-UHFFFAOYSA-N
MW431.95 g/mol
LogP1.90
Rot. Bonds5

About 2-[5-[(4-chlorophenyl)methylidene]-3-(1-methoxypropan-2-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile

2-[5-[(4-chlorophenyl)methylidene]-3-(1-methoxypropan-2-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile (PubChem CID 3434310) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is 2-[5-[(4-chlorophenyl)methylidene]-3-(1-methoxypropan-2-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile.

Molecular Properties

Compound Name2-[5-[(4-chlorophenyl)methylidene]-3-(1-methoxypropan-2-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
PubChem CID3434310
Molecular FormulaC21H22ClN3O3S
Molecular Weight431.95 g/mol
Exact Mass431.11
IUPAC Name2-[5-[(4-chlorophenyl)methylidene]-3-(1-methoxypropan-2-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
SMILESCOCC(C)n1c(=C(C#N)C(=O)N2CCCC2)sc(=Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C21H22ClN3O3S/c1-14(13-28-2)25-20(27)18(11-15-5-7-16(22)8-6-15)29-21(25)17(12-23)19(26)24-9-3-4-10-24/h5-8,11,14H,3-4,9-10,13H2,1-2H3
InChIKeyWVYJZSHWCZZSIS-UHFFFAOYSA-N
XLogP1.90
TPSA75.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2E)-2-[(5Z)-5-[(4-chlorophenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 2374780
(2Z)-2-[(5E)-5-[(4-chlorophenyl)methylidene]-3-(9-ethylcarbazol-3-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 2428636
methyl 4-[(Z)-[(2E)-2-(1-cyano-2-oxo-2-pyrrolidin-1-ylethylidene)-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 2341095
(2Z)-3-oxo-2-[(5Z)-4-oxo-3-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]-3-pyrrolidin-1-ylpropanenitrile
CID 2420909
(2Z)-2-[(5E)-5-[(3-chlorophenyl)methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 2416058
(2Z)-2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 91896426
(2Z)-2-[(5E)-5-benzylidene-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 18207005
(2Z)-2-[(5E)-5-benzylidene-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 18209549
(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
(2Z)-2-[(5E)-5-[(4-chlorophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(3-methoxypropyl)acetamide
CID 2374787
(2E)-2-[(5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 2341100
(2Z)-2-[(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 2113137

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-chlorophenyl)methylidene]-3-(1-methoxypropan-2-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The IUPAC name of 2-[5-[(4-chlorophenyl)methylidene]-3-(1-methoxypropan-2-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile (CID 3434310) is 2-[5-[(4-chlorophenyl)methylidene]-3-(1-methoxypropan-2-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile.
What is the SMILES notation for 2-[5-[(4-chlorophenyl)methylidene]-3-(1-methoxypropan-2-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The canonical SMILES for 2-[5-[(4-chlorophenyl)methylidene]-3-(1-methoxypropan-2-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile is COCC(C)n1c(=C(C#N)C(=O)N2CCCC2)sc(=Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 2-[5-[(4-chlorophenyl)methylidene]-3-(1-methoxypropan-2-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The InChIKey is WVYJZSHWCZZSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c1-14(13-28-2)25-20(27)18(11-15-5-7-16(22)8-6-15)29-21(25)17(12-23)19(26)24-9-3-4-10-24/h5-8,11,14H,3-4,9-10,13H2,1-2H3.
What are the key properties of 2-[5-[(4-chlorophenyl)methylidene]-3-(1-methoxypropan-2-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
2-[5-[(4-chlorophenyl)methylidene]-3-(1-methoxypropan-2-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile has a molecular weight of 431.95 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-chlorophenyl)methylidene]-3-(1-methoxypropan-2-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile is sourced from PubChem (CID 3434310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).