2-[2-[[3-cyano-4-(4-ethoxycarbonylpiperidin-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C21H23N5O5S — CID 168622328

IUPAC2-[2-[[3-cyano-4-(4-ethoxycarbonylpiperidin-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCCOC(=O)C1CCN(c2ccc(C=NN=C3NC(=O)C(CC(=O)O)S3)cc2C#N)CC1
InChIInChI=1S/C21H23N5O5S/c1-2-31-20(30)14-5-7-26(8-6-14)16-4-3-13(9-15(16)11-22)12-23-25-21-24-19(29)17(32-21)10-18(27)28/h3-4,9,12,14,17H,2,5-8,10H2,1H3,(H,27,28)(H,24,25,29)
InChIKeyWILOHBXWSWCPTC-UHFFFAOYSA-N
MW457.51 g/mol
LogP1.73
Rot. Bonds7

About 2-[2-[[3-cyano-4-(4-ethoxycarbonylpiperidin-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[2-[[3-cyano-4-(4-ethoxycarbonylpiperidin-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168622328) has the molecular formula C21H23N5O5S and a molecular weight of 457.51 g/mol. Its IUPAC name is 2-[2-[[3-cyano-4-(4-ethoxycarbonylpiperidin-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-cyano-4-(4-ethoxycarbonylpiperidin-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168622328
Molecular FormulaC21H23N5O5S
Molecular Weight457.51 g/mol
Exact Mass457.14
IUPAC Name2-[2-[[3-cyano-4-(4-ethoxycarbonylpiperidin-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCCOC(=O)C1CCN(c2ccc(C=NN=C3NC(=O)C(CC(=O)O)S3)cc2C#N)CC1
InChIInChI=1S/C21H23N5O5S/c1-2-31-20(30)14-5-7-26(8-6-14)16-4-3-13(9-15(16)11-22)12-23-25-21-24-19(29)17(32-21)10-18(27)28/h3-4,9,12,14,17H,2,5-8,10H2,1H3,(H,27,28)(H,24,25,29)
InChIKeyWILOHBXWSWCPTC-UHFFFAOYSA-N
XLogP1.73
TPSA144.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-cyano-4-(4-ethoxycarbonylpiperidin-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[3-cyano-4-(4-ethoxycarbonylpiperidin-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168622328) is 2-[2-[[3-cyano-4-(4-ethoxycarbonylpiperidin-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[3-cyano-4-(4-ethoxycarbonylpiperidin-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[3-cyano-4-(4-ethoxycarbonylpiperidin-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is CCOC(=O)C1CCN(c2ccc(C=NN=C3NC(=O)C(CC(=O)O)S3)cc2C#N)CC1.
What is the InChIKey of 2-[2-[[3-cyano-4-(4-ethoxycarbonylpiperidin-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is WILOHBXWSWCPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5S/c1-2-31-20(30)14-5-7-26(8-6-14)16-4-3-13(9-15(16)11-22)12-23-25-21-24-19(29)17(32-21)10-18(27)28/h3-4,9,12,14,17H,2,5-8,10H2,1H3,(H,27,28)(H,24,25,29).
What are the key properties of 2-[2-[[3-cyano-4-(4-ethoxycarbonylpiperidin-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[[3-cyano-4-(4-ethoxycarbonylpiperidin-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 457.51 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-cyano-4-(4-ethoxycarbonylpiperidin-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168622328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).