(5Z)-5-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylidene]-2-cyclohexylimino-1,3-thiazolidin-4-one

C20H20N4O3S — CID 166194768

IUPAC(5Z)-5-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylidene]-2-cyclohexylimino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\C2CCCCC2)S/C1=C\c1cn[nH]c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N4O3S/c25-19-17(28-20(23-19)22-14-4-2-1-3-5-14)9-13-10-21-24-18(13)12-6-7-15-16(8-12)27-11-26-15/h6-10,14H,1-5,11H2,(H,21,24)(H,22,23,25)/b17-9-
InChIKeyUSIJPBLFGWNZGX-MFOYZWKCSA-N
MW396.47 g/mol
LogP3.70
Rot. Bonds3

About (5Z)-5-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylidene]-2-cyclohexylimino-1,3-thiazolidin-4-one

(5Z)-5-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylidene]-2-cyclohexylimino-1,3-thiazolidin-4-one (PubChem CID 166194768) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is (5Z)-5-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylidene]-2-cyclohexylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylidene]-2-cyclohexylimino-1,3-thiazolidin-4-one
PubChem CID166194768
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name(5Z)-5-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylidene]-2-cyclohexylimino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\C2CCCCC2)S/C1=C\c1cn[nH]c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N4O3S/c25-19-17(28-20(23-19)22-14-4-2-1-3-5-14)9-13-10-21-24-18(13)12-6-7-15-16(8-12)27-11-26-15/h6-10,14H,1-5,11H2,(H,21,24)(H,22,23,25)/b17-9-
InChIKeyUSIJPBLFGWNZGX-MFOYZWKCSA-N
XLogP3.70
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylidene]-2-cyclohexylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylidene]-2-cyclohexylimino-1,3-thiazolidin-4-one (CID 166194768) is (5Z)-5-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylidene]-2-cyclohexylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylidene]-2-cyclohexylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylidene]-2-cyclohexylimino-1,3-thiazolidin-4-one is O=C1N/C(=N\C2CCCCC2)S/C1=C\c1cn[nH]c1-c1ccc2c(c1)OCO2.
What is the InChIKey of (5Z)-5-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylidene]-2-cyclohexylimino-1,3-thiazolidin-4-one?
The InChIKey is USIJPBLFGWNZGX-MFOYZWKCSA-N. The full InChI is InChI=1S/C20H20N4O3S/c25-19-17(28-20(23-19)22-14-4-2-1-3-5-14)9-13-10-21-24-18(13)12-6-7-15-16(8-12)27-11-26-15/h6-10,14H,1-5,11H2,(H,21,24)(H,22,23,25)/b17-9-.
What are the key properties of (5Z)-5-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylidene]-2-cyclohexylimino-1,3-thiazolidin-4-one?
(5Z)-5-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylidene]-2-cyclohexylimino-1,3-thiazolidin-4-one has a molecular weight of 396.47 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylidene]-2-cyclohexylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 166194768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).