4-[[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid

C19H14N2O6S — CID 27432989

IUPAC4-[[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
SMILESCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)S/C1=N/c1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C19H14N2O6S/c1-21-17(23)16(7-10-2-5-14-15(6-10)27-9-26-14)28-19(21)20-11-3-4-12(18(24)25)13(22)8-11/h2-8,22H,9H2,1H3,(H,24,25)/b16-7-,20-19+
InChIKeyZBQOWEFNAZIWDG-CECKIRBTSA-N
MW398.40 g/mol
LogP3.05
Rot. Bonds3

About 4-[[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid

4-[[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid (PubChem CID 27432989) has the molecular formula C19H14N2O6S and a molecular weight of 398.40 g/mol. Its IUPAC name is 4-[[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
PubChem CID27432989
Molecular FormulaC19H14N2O6S
Molecular Weight398.40 g/mol
Exact Mass398.06
IUPAC Name4-[[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
SMILESCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)S/C1=N/c1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C19H14N2O6S/c1-21-17(23)16(7-10-2-5-14-15(6-10)27-9-26-14)28-19(21)20-11-3-4-12(18(24)25)13(22)8-11/h2-8,22H,9H2,1H3,(H,24,25)/b16-7-,20-19+
InChIKeyZBQOWEFNAZIWDG-CECKIRBTSA-N
XLogP3.05
TPSA108.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 53.05
H-Bond Donors ≤ 52
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

4-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
CID 27433015
2-hydroxy-4-[[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27432969
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-bromo-3-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 126019830
4-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
CID 27433062
2-hydroxy-4-[[(5Z)-5-[(2-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27432948
4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid
CID 6206773
4-[[(5E)-3-methyl-5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126062904
5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 4252195
5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-3-methyl-1,3-thiazolidin-4-one
CID 2860280
4-[[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 1229027
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 70682219
[2-hydroxy-4-[(Z)-[3-methyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
CID 143880957

Frequently Asked Questions

What is the IUPAC name of 4-[[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid (CID 27432989) is 4-[[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid is CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)S/C1=N/c1ccc(C(=O)O)c(O)c1.
What is the InChIKey of 4-[[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid?
The InChIKey is ZBQOWEFNAZIWDG-CECKIRBTSA-N. The full InChI is InChI=1S/C19H14N2O6S/c1-21-17(23)16(7-10-2-5-14-15(6-10)27-9-26-14)28-19(21)20-11-3-4-12(18(24)25)13(22)8-11/h2-8,22H,9H2,1H3,(H,24,25)/b16-7-,20-19+.
What are the key properties of 4-[[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid?
4-[[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid has a molecular weight of 398.40 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 27432989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).