2-[(5E)-3-cyclopropyl-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile

C20H19N3O3S — CID 166198332

IUPAC2-[(5E)-3-cyclopropyl-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESCCOc1ccc(/C=c2/sc(=C(C#N)C#N)n(C3CC3)c2=O)cc1OCC
InChIInChI=1S/C20H19N3O3S/c1-3-25-16-8-5-13(9-17(16)26-4-2)10-18-19(24)23(15-6-7-15)20(27-18)14(11-21)12-22/h5,8-10,15H,3-4,6-7H2,1-2H3/b18-10+
InChIKeyBCYWZFKKASBPHR-VCHYOVAHSA-N
MW381.46 g/mol
LogP2.07
Rot. Bonds6

About 2-[(5E)-3-cyclopropyl-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile

2-[(5E)-3-cyclopropyl-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (PubChem CID 166198332) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 2-[(5E)-3-cyclopropyl-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5E)-3-cyclopropyl-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
PubChem CID166198332
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name2-[(5E)-3-cyclopropyl-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESCCOc1ccc(/C=c2/sc(=C(C#N)C#N)n(C3CC3)c2=O)cc1OCC
InChIInChI=1S/C20H19N3O3S/c1-3-25-16-8-5-13(9-17(16)26-4-2)10-18-19(24)23(15-6-7-15)20(27-18)14(11-21)12-22/h5,8-10,15H,3-4,6-7H2,1-2H3/b18-10+
InChIKeyBCYWZFKKASBPHR-VCHYOVAHSA-N
XLogP2.07
TPSA88.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2Z,5R)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126044472
2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 9394180
2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8653117
ethyl (2E,5S)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98191399
2-[4-[(Z)-[(7S)-5-amino-7-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-6,8-dicyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]methyl]-2-ethoxyphenoxy]acetamide
CID 98229858
[2-[5-[(3,4-diethoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 3392987
2-[2-ethoxy-4-[(Z)-[(5R)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
CID 126048789
ethyl (2Z,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[(3-ethoxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1009706
ethyl (5S)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442315
ethyl 2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5202974
methyl (2Z,5S)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126039458
ethyl (2Z,5S)-2-[(3,4-dimethoxyphenyl)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5431883

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-3-cyclopropyl-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[(5E)-3-cyclopropyl-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (CID 166198332) is 2-[(5E)-3-cyclopropyl-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(5E)-3-cyclopropyl-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[(5E)-3-cyclopropyl-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is CCOc1ccc(/C=c2/sc(=C(C#N)C#N)n(C3CC3)c2=O)cc1OCC.
What is the InChIKey of 2-[(5E)-3-cyclopropyl-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The InChIKey is BCYWZFKKASBPHR-VCHYOVAHSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-3-25-16-8-5-13(9-17(16)26-4-2)10-18-19(24)23(15-6-7-15)20(27-18)14(11-21)12-22/h5,8-10,15H,3-4,6-7H2,1-2H3/b18-10+.
What are the key properties of 2-[(5E)-3-cyclopropyl-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
2-[(5E)-3-cyclopropyl-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile has a molecular weight of 381.46 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-3-cyclopropyl-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 166198332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).