2-[[(5Z)-2,4-dioxo-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzonitrile

C21H18N2O3S — CID 126351271

IUPAC2-[[(5Z)-2,4-dioxo-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzonitrile
SMILESCC(C)Oc1ccccc1/C=C1\SC(=O)N(Cc2ccccc2C#N)C1=O
InChIInChI=1S/C21H18N2O3S/c1-14(2)26-18-10-6-5-7-15(18)11-19-20(24)23(21(25)27-19)13-17-9-4-3-8-16(17)12-22/h3-11,14H,13H2,1-2H3/b19-11-
InChIKeyLKYLFMNQYKQONF-ODLFYWEKSA-N
MW378.45 g/mol
LogP4.58
Rot. Bonds5

About 2-[[(5Z)-2,4-dioxo-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzonitrile

2-[[(5Z)-2,4-dioxo-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzonitrile (PubChem CID 126351271) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-[[(5Z)-2,4-dioxo-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[(5Z)-2,4-dioxo-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzonitrile
PubChem CID126351271
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name2-[[(5Z)-2,4-dioxo-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzonitrile
SMILESCC(C)Oc1ccccc1/C=C1\SC(=O)N(Cc2ccccc2C#N)C1=O
InChIInChI=1S/C21H18N2O3S/c1-14(2)26-18-10-6-5-7-15(18)11-19-20(24)23(21(25)27-19)13-17-9-4-3-8-16(17)12-22/h3-11,14H,13H2,1-2H3/b19-11-
InChIKeyLKYLFMNQYKQONF-ODLFYWEKSA-N
XLogP4.58
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[[(5E)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126163786
(5Z)-3-ethyl-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126335285
2-[[(5E)-5-(naphthalen-1-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126156427
2-[[(5E)-5-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126178813
2-[[(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126174706
2-[[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126180518
2-[[(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126177721
2-[[5-[(4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 1229469
2-[[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126164601
2-[[(5E)-5-[[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126179647
2-[[(5E)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126179909
2-[[(5E)-5-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126178365

Frequently Asked Questions

What is the IUPAC name of 2-[[(5Z)-2,4-dioxo-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzonitrile?
The IUPAC name of 2-[[(5Z)-2,4-dioxo-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzonitrile (CID 126351271) is 2-[[(5Z)-2,4-dioxo-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[(5Z)-2,4-dioxo-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[(5Z)-2,4-dioxo-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzonitrile is CC(C)Oc1ccccc1/C=C1\SC(=O)N(Cc2ccccc2C#N)C1=O.
What is the InChIKey of 2-[[(5Z)-2,4-dioxo-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzonitrile?
The InChIKey is LKYLFMNQYKQONF-ODLFYWEKSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-14(2)26-18-10-6-5-7-15(18)11-19-20(24)23(21(25)27-19)13-17-9-4-3-8-16(17)12-22/h3-11,14H,13H2,1-2H3/b19-11-.
What are the key properties of 2-[[(5Z)-2,4-dioxo-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzonitrile?
2-[[(5Z)-2,4-dioxo-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzonitrile has a molecular weight of 378.45 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5Z)-2,4-dioxo-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 126351271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).