(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one

C19H16N2O3S — CID 135529216

IUPAC(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCc1ccccc1/N=C1\NC(=O)/C(=C/c2ccc3c(c2)OCO3)S1
InChIInChI=1S/C19H16N2O3S/c1-2-13-5-3-4-6-14(13)20-19-21-18(22)17(25-19)10-12-7-8-15-16(9-12)24-11-23-15/h3-10H,2,11H2,1H3,(H,20,21,22)/b17-10-
InChIKeyJBTPKQOVLOZRAC-YVLHZVERSA-N
MW352.42 g/mol
LogP3.87
Rot. Bonds3

About (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135529216) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID135529216
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCc1ccccc1/N=C1\NC(=O)/C(=C/c2ccc3c(c2)OCO3)S1
InChIInChI=1S/C19H16N2O3S/c1-2-13-5-3-4-6-14(13)20-19-21-18(22)17(25-19)10-12-7-8-15-16(9-12)24-11-23-15/h3-10H,2,11H2,1H3,(H,20,21,22)/b17-10-
InChIKeyJBTPKQOVLOZRAC-YVLHZVERSA-N
XLogP3.87
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.87
H-Bond Donors ≤ 51
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-(2-iodophenyl)imino-1,3-thiazolidin-4-one
CID 137063127
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135603036
5-(1,3-benzodioxol-5-ylmethylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135523433
5-[(3,4-dihydroxyphenyl)methylidene]-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135486713
(5Z)-2-(2-ethylphenyl)imino-5-[(4-ethylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135421075
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137162315
5-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(diethylamino)phenyl]imino-1,3-thiazolidin-4-one
CID 135523441
5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135521714
5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135459321
(5E)-2-(3-chloro-2-methylphenyl)imino-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 137022142
(NE)-N-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 135602906
(NE)-N-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide
CID 135656197

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one (CID 135529216) is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one is CCc1ccccc1/N=C1\NC(=O)/C(=C/c2ccc3c(c2)OCO3)S1.
What is the InChIKey of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is JBTPKQOVLOZRAC-YVLHZVERSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-2-13-5-3-4-6-14(13)20-19-21-18(22)17(25-19)10-12-7-8-15-16(9-12)24-11-23-15/h3-10H,2,11H2,1H3,(H,20,21,22)/b17-10-.
What are the key properties of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 352.42 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135529216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).