2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzene-1,4-disulfonic acid

C13H11N3O9S3 — CID 172927007

IUPAC2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzene-1,4-disulfonic acid
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)NC1=O
InChIInChI=1S/C13H11N3O9S3/c1-25-11(17)5-9-12(18)15-13(26-9)16-14-6-7-4-8(27(19,20)21)2-3-10(7)28(22,23)24/h2-6H,1H3,(H,15,16,18)(H,19,20,21)(H,22,23,24)/b9-5+,14-6?
InChIKeyZWNBFRYRLULCLF-NJSJGLKASA-N
MW449.44 g/mol
LogP-0.21
Rot. Bonds5

About 2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzene-1,4-disulfonic acid

2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzene-1,4-disulfonic acid (PubChem CID 172927007) has the molecular formula C13H11N3O9S3 and a molecular weight of 449.44 g/mol. Its IUPAC name is 2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzene-1,4-disulfonic acid
PubChem CID172927007
Molecular FormulaC13H11N3O9S3
Molecular Weight449.44 g/mol
Exact Mass448.97
IUPAC Name2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzene-1,4-disulfonic acid
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)NC1=O
InChIInChI=1S/C13H11N3O9S3/c1-25-11(17)5-9-12(18)15-13(26-9)16-14-6-7-4-8(27(19,20)21)2-3-10(7)28(22,23)24/h2-6H,1H3,(H,15,16,18)(H,19,20,21)(H,22,23,24)/b9-5+,14-6?
InChIKeyZWNBFRYRLULCLF-NJSJGLKASA-N
XLogP-0.21
TPSA188.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzene-1,4-disulfonic acid with MolForge

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Related Compounds

methyl (2E)-2-[(2Z)-2-[(2-hydroxy-5-methylsulfonylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927253
methyl (2E)-2-[(2Z)-2-[[2-(4-methylphenyl)sulfonylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926611
2-fluoro-6-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoic acid
CID 172927218
methyl (2E)-2-[(2Z)-2-[(2-fluoro-5-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924467
methyl (2E)-2-[(2Z)-2-[(2-bromo-5-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924397
methyl (2E)-2-[(2Z)-2-[[4-(difluoromethoxy)-2-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924708
methyl (2E)-2-[(2Z)-2-[[4-(bromomethyl)-2-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927129
methyl 2-[(2E)-2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135850050
methyl (2E)-2-[(2Z)-2-[[2-(difluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927099
methyl 2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-6-nitrobenzoate
CID 172926727
methyl (2E)-2-[(2Z)-2-[(5-bromo-2-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172983457
methyl (2E)-2-[(2Z)-2-[(4-fluoro-2-iodophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924781

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzene-1,4-disulfonic acid?
The IUPAC name of 2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzene-1,4-disulfonic acid (CID 172927007) is 2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzene-1,4-disulfonic acid.
What is the SMILES notation for 2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzene-1,4-disulfonic acid?
The canonical SMILES for 2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzene-1,4-disulfonic acid is COC(=O)/C=C1/S/C(=N\N=Cc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)NC1=O.
What is the InChIKey of 2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzene-1,4-disulfonic acid?
The InChIKey is ZWNBFRYRLULCLF-NJSJGLKASA-N. The full InChI is InChI=1S/C13H11N3O9S3/c1-25-11(17)5-9-12(18)15-13(26-9)16-14-6-7-4-8(27(19,20)21)2-3-10(7)28(22,23)24/h2-6H,1H3,(H,15,16,18)(H,19,20,21)(H,22,23,24)/b9-5+,14-6?.
What are the key properties of 2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzene-1,4-disulfonic acid?
2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzene-1,4-disulfonic acid has a molecular weight of 449.44 g/mol, XLogP of -0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzene-1,4-disulfonic acid is sourced from PubChem (CID 172927007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).