(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one

C21H20N2O3S — CID 70682219

IUPAC(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one
SMILESCC(C)CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)S/C1=N/c1ccccc1
InChIInChI=1S/C21H20N2O3S/c1-14(2)12-23-20(24)19(27-21(23)22-16-6-4-3-5-7-16)11-15-8-9-17-18(10-15)26-13-25-17/h3-11,14H,12-13H2,1-2H3/b19-11-,22-21+
InChIKeyIOQGDZWRLRMOHC-HEIFMEGOSA-N
MW380.47 g/mol
LogP4.68
Rot. Bonds4

About (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 70682219) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID70682219
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one
SMILESCC(C)CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)S/C1=N/c1ccccc1
InChIInChI=1S/C21H20N2O3S/c1-14(2)12-23-20(24)19(27-21(23)22-16-6-4-3-5-7-16)11-15-8-9-17-18(10-15)26-13-25-17/h3-11,14H,12-13H2,1-2H3/b19-11-,22-21+
InChIKeyIOQGDZWRLRMOHC-HEIFMEGOSA-N
XLogP4.68
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 2188105
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one
CID 56691666
5-(1,3-benzodioxol-5-ylmethylidene)-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one
CID 5166618
(5E)-5-[(4-ethoxyphenyl)methylidene]-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 8990732
ethyl 4-[(E)-[3-(2-methylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 22775365
(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 8990753
5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 4252195
(5Z)-3-(anilinomethyl)-5-(1,3-benzodioxol-5-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 5374584
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-1,3-thiazolidine-2,4-dione
CID 2202203
(5E)-2-(3-chlorophenyl)imino-5-[(4-fluorophenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one
CID 9486580
(5E)-3-benzyl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 126112037
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6504919

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one (CID 70682219) is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one is CC(C)CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)S/C1=N/c1ccccc1.
What is the InChIKey of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is IOQGDZWRLRMOHC-HEIFMEGOSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-14(2)12-23-20(24)19(27-21(23)22-16-6-4-3-5-7-16)11-15-8-9-17-18(10-15)26-13-25-17/h3-11,14H,12-13H2,1-2H3/b19-11-,22-21+.
What are the key properties of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one?
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 380.47 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 70682219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).