(2Z)-2-[(5E)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile

C22H21N5O2S — CID 2310919

IUPAC(2Z)-2-[(5E)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
SMILESC=CCn1c(=O)/c(=C\c2ccc(O)cc2)s/c1=C(/C#N)c1nnc2n1CCCCC2
InChIInChI=1S/C22H21N5O2S/c1-2-11-27-21(29)18(13-15-7-9-16(28)10-8-15)30-22(27)17(14-23)20-25-24-19-6-4-3-5-12-26(19)20/h2,7-10,13,28H,1,3-6,11-12H2/b18-13+,22-17-
InChIKeyMFDQMEXYSHRTRS-NXNKHYCMSA-N
MW419.51 g/mol
LogP1.67
Rot. Bonds4

About (2Z)-2-[(5E)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile

(2Z)-2-[(5E)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile (PubChem CID 2310919) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is (2Z)-2-[(5E)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile.

Molecular Properties

Compound Name(2Z)-2-[(5E)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
PubChem CID2310919
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name(2Z)-2-[(5E)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
SMILESC=CCn1c(=O)/c(=C\c2ccc(O)cc2)s/c1=C(/C#N)c1nnc2n1CCCCC2
InChIInChI=1S/C22H21N5O2S/c1-2-11-27-21(29)18(13-15-7-9-16(28)10-8-15)30-22(27)17(14-23)20-25-24-19-6-4-3-5-12-26(19)20/h2,7-10,13,28H,1,3-6,11-12H2/b18-13+,22-17-
InChIKeyMFDQMEXYSHRTRS-NXNKHYCMSA-N
XLogP1.67
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5E)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile?
The IUPAC name of (2Z)-2-[(5E)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile (CID 2310919) is (2Z)-2-[(5E)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile.
What is the SMILES notation for (2Z)-2-[(5E)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile?
The canonical SMILES for (2Z)-2-[(5E)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile is C=CCn1c(=O)/c(=C\c2ccc(O)cc2)s/c1=C(/C#N)c1nnc2n1CCCCC2.
What is the InChIKey of (2Z)-2-[(5E)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile?
The InChIKey is MFDQMEXYSHRTRS-NXNKHYCMSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-2-11-27-21(29)18(13-15-7-9-16(28)10-8-15)30-22(27)17(14-23)20-25-24-19-6-4-3-5-12-26(19)20/h2,7-10,13,28H,1,3-6,11-12H2/b18-13+,22-17-.
What are the key properties of (2Z)-2-[(5E)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile?
(2Z)-2-[(5E)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile has a molecular weight of 419.51 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(5E)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile is sourced from PubChem (CID 2310919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).