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

C19H16N2O6S — CID 1258951

IUPAC(5E)-3-(1,3-benzodioxol-5-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\S/C(=C/c2cc(OC)c(O)c(OC)c2)C(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N2O6S/c1-24-14-5-10(6-15(25-2)17(14)22)7-16-18(23)21(19(20)28-16)11-3-4-12-13(8-11)27-9-26-12/h3-8,20,22H,9H2,1-2H3/b16-7+,20-19-
InChIKeyHIWBRHNPKYABSM-SDUYVDKKSA-N
MW400.41 g/mol
LogP3.19
Rot. Bonds4

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

(5E)-3-(1,3-benzodioxol-5-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one (PubChem CID 1258951) has the molecular formula C19H16N2O6S and a molecular weight of 400.41 g/mol. Its IUPAC name is (5E)-3-(1,3-benzodioxol-5-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(1,3-benzodioxol-5-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
PubChem CID1258951
Molecular FormulaC19H16N2O6S
Molecular Weight400.41 g/mol
Exact Mass400.07
IUPAC Name(5E)-3-(1,3-benzodioxol-5-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\S/C(=C/c2cc(OC)c(O)c(OC)c2)C(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N2O6S/c1-24-14-5-10(6-15(25-2)17(14)22)7-16-18(23)21(19(20)28-16)11-3-4-12-13(8-11)27-9-26-12/h3-8,20,22H,9H2,1-2H3/b16-7+,20-19-
InChIKeyHIWBRHNPKYABSM-SDUYVDKKSA-N
XLogP3.19
TPSA101.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-imino-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one
CID 16633396
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
(5Z)-3-(1,3-benzodioxol-5-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 21208604
3-(1,3-benzodioxol-5-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 6626231
3-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 3319343
(5Z)-3-(4-chlorophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 16633301
(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-imino-3-(3-methylphenyl)-1,3-thiazolidin-4-one
CID 16633206
(5Z)-3-(3,4-dichlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 16633611
(5E)-3-(1,3-benzodioxol-5-yl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1417301
5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-3-methyl-1,3-thiazolidin-4-one
CID 2860280
(5E)-3-(1,3-benzodioxol-5-yl)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346174

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(1,3-benzodioxol-5-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(1,3-benzodioxol-5-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one (CID 1258951) is (5E)-3-(1,3-benzodioxol-5-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(1,3-benzodioxol-5-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(1,3-benzodioxol-5-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\S/C(=C/c2cc(OC)c(O)c(OC)c2)C(=O)N1c1ccc2c(c1)OCO2.
What is the InChIKey of (5E)-3-(1,3-benzodioxol-5-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is HIWBRHNPKYABSM-SDUYVDKKSA-N. The full InChI is InChI=1S/C19H16N2O6S/c1-24-14-5-10(6-15(25-2)17(14)22)7-16-18(23)21(19(20)28-16)11-3-4-12-13(8-11)27-9-26-12/h3-8,20,22H,9H2,1-2H3/b16-7+,20-19-.
What are the key properties of (5E)-3-(1,3-benzodioxol-5-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
(5E)-3-(1,3-benzodioxol-5-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 400.41 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(1,3-benzodioxol-5-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 1258951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).