2-[[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile

C23H17BrN2O4S — CID 126165000

IUPAC2-[[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
SMILESC#CCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OCC
InChIInChI=1S/C23H17BrN2O4S/c1-3-9-30-21-18(24)10-15(11-19(21)29-4-2)12-20-22(27)26(23(28)31-20)14-17-8-6-5-7-16(17)13-25/h1,5-8,10-12H,4,9,14H2,2H3/b20-12-
InChIKeyYNOOANXXKGREAJ-NDENLUEZSA-N
MW497.37 g/mol
LogP4.97
Rot. Bonds7

About 2-[[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile

2-[[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (PubChem CID 126165000) has the molecular formula C23H17BrN2O4S and a molecular weight of 497.37 g/mol. Its IUPAC name is 2-[[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
PubChem CID126165000
Molecular FormulaC23H17BrN2O4S
Molecular Weight497.37 g/mol
Exact Mass496.01
IUPAC Name2-[[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
SMILESC#CCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OCC
InChIInChI=1S/C23H17BrN2O4S/c1-3-9-30-21-18(24)10-15(11-19(21)29-4-2)12-20-22(27)26(23(28)31-20)14-17-8-6-5-7-16(17)13-25/h1,5-8,10-12H,4,9,14H2,2H3/b20-12-
InChIKeyYNOOANXXKGREAJ-NDENLUEZSA-N
XLogP4.97
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.37
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[(5Z)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126167371
2-[[(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126178965
2-[[(5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126178024
2-[[(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126174706
2-[[(5Z)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126181286
(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124666777
2-[[(5E)-5-[[3-chloro-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126173667
2-[[(5E)-5-[[3-bromo-5-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126173721
2-[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
CID 126249945
2-[[(5E)-5-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126181809
2-[[2-bromo-4-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzonitrile
CID 126022689
2-[[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126175370

Frequently Asked Questions

What is the IUPAC name of 2-[[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?
The IUPAC name of 2-[[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (CID 126165000) is 2-[[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is C#CCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OCC.
What is the InChIKey of 2-[[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?
The InChIKey is YNOOANXXKGREAJ-NDENLUEZSA-N. The full InChI is InChI=1S/C23H17BrN2O4S/c1-3-9-30-21-18(24)10-15(11-19(21)29-4-2)12-20-22(27)26(23(28)31-20)14-17-8-6-5-7-16(17)13-25/h1,5-8,10-12H,4,9,14H2,2H3/b20-12-.
What are the key properties of 2-[[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?
2-[[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile has a molecular weight of 497.37 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 126165000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).