[2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate

C17H14ClN3O5S2 — CID 135498196

IUPAC[2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
SMILESCOc1cc(C=NN=C2NC(=O)CS2)ccc1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN3O5S2/c1-25-15-8-11(9-19-21-17-20-16(22)10-27-17)2-7-14(15)26-28(23,24)13-5-3-12(18)4-6-13/h2-9H,10H2,1H3,(H,20,21,22)
InChIKeyDOMVFDRZTRQXBL-UHFFFAOYSA-N
MW439.90 g/mol
LogP2.67
Rot. Bonds6

About [2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate

[2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 135498196) has the molecular formula C17H14ClN3O5S2 and a molecular weight of 439.90 g/mol. Its IUPAC name is [2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
PubChem CID135498196
Molecular FormulaC17H14ClN3O5S2
Molecular Weight439.90 g/mol
Exact Mass439.01
IUPAC Name[2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
SMILESCOc1cc(C=NN=C2NC(=O)CS2)ccc1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN3O5S2/c1-25-15-8-11(9-19-21-17-20-16(22)10-27-17)2-7-14(15)26-28(23,24)13-5-3-12(18)4-6-13/h2-9H,10H2,1H3,(H,20,21,22)
InChIKeyDOMVFDRZTRQXBL-UHFFFAOYSA-N
XLogP2.67
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135454338
[4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methoxybenzenesulfonate
CID 135526763
2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168573975
2-[(Z)-(3-ethoxy-4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 136663997
2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576322
[4-[(E)-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 135506066
2-[(2-chloro-6-fluoro-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574458
2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576315
2-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168573960
[2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2-methoxybenzoate
CID 135457179
2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137239581
2-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576564

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate (CID 135498196) is [2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate is COc1cc(C=NN=C2NC(=O)CS2)ccc1OS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is DOMVFDRZTRQXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O5S2/c1-25-15-8-11(9-19-21-17-20-16(22)10-27-17)2-7-14(15)26-28(23,24)13-5-3-12(18)4-6-13/h2-9H,10H2,1H3,(H,20,21,22).
What are the key properties of [2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
[2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 439.90 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 135498196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).