(5Z)-3-(1,3-benzodioxol-5-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one

C19H16N2O5S — CID 21208604

IUPAC(5Z)-3-(1,3-benzodioxol-5-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\S/C(=C\c2cccc(OC)c2OC)C(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N2O5S/c1-23-14-5-3-4-11(17(14)24-2)8-16-18(22)21(19(20)27-16)12-6-7-13-15(9-12)26-10-25-13/h3-9,20H,10H2,1-2H3/b16-8-,20-19-
InChIKeyQEITWWWKWKEEDV-SHAMHDKESA-N
MW384.41 g/mol
LogP3.49
Rot. Bonds4

About (5Z)-3-(1,3-benzodioxol-5-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one

(5Z)-3-(1,3-benzodioxol-5-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one (PubChem CID 21208604) has the molecular formula C19H16N2O5S and a molecular weight of 384.41 g/mol. Its IUPAC name is (5Z)-3-(1,3-benzodioxol-5-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(1,3-benzodioxol-5-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
PubChem CID21208604
Molecular FormulaC19H16N2O5S
Molecular Weight384.41 g/mol
Exact Mass384.08
IUPAC Name(5Z)-3-(1,3-benzodioxol-5-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\S/C(=C\c2cccc(OC)c2OC)C(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N2O5S/c1-23-14-5-3-4-11(17(14)24-2)8-16-18(22)21(19(20)27-16)12-6-7-13-15(9-12)26-10-25-13/h3-9,20H,10H2,1-2H3/b16-8-,20-19-
InChIKeyQEITWWWKWKEEDV-SHAMHDKESA-N
XLogP3.49
TPSA81.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-(1,3-benzodioxol-5-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 6626231
(5E)-3-(1,3-benzodioxol-5-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 1258951
3-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 3319343
2-[4-[[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 3802012
methyl 4-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 21208601
3-(1,3-benzodioxol-5-yl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 1360799
3-[5-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 2261539
ethyl 4-[2-imino-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzoate
CID 1227090
5-[(2,3-dimethoxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3668018
5-[(2,3-dimethoxyphenyl)methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3775822
(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719673
(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-imino-3-(3-methylphenyl)-1,3-thiazolidin-4-one
CID 16633206

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(1,3-benzodioxol-5-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(1,3-benzodioxol-5-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one (CID 21208604) is (5Z)-3-(1,3-benzodioxol-5-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(1,3-benzodioxol-5-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(1,3-benzodioxol-5-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\S/C(=C\c2cccc(OC)c2OC)C(=O)N1c1ccc2c(c1)OCO2.
What is the InChIKey of (5Z)-3-(1,3-benzodioxol-5-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is QEITWWWKWKEEDV-SHAMHDKESA-N. The full InChI is InChI=1S/C19H16N2O5S/c1-23-14-5-3-4-11(17(14)24-2)8-16-18(22)21(19(20)27-16)12-6-7-13-15(9-12)26-10-25-13/h3-9,20H,10H2,1-2H3/b16-8-,20-19-.
What are the key properties of (5Z)-3-(1,3-benzodioxol-5-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
(5Z)-3-(1,3-benzodioxol-5-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 384.41 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(1,3-benzodioxol-5-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 21208604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).