[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate

C17H12N2O7S3 — CID 2273809

IUPAC[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
SMILESCOc1cc(/C=C2/SC(=S)NC2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H12N2O7S3/c1-25-13-8-10(9-14-16(20)18-17(27)28-14)6-7-12(13)26-29(23,24)15-5-3-2-4-11(15)19(21)22/h2-9H,1H3,(H,18,20,27)/b14-9+
InChIKeyZRXWYPZAAIIAQQ-NTEUORMPSA-N
MW452.49 g/mol
LogP2.86
Rot. Bonds6

About [2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate

[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate (PubChem CID 2273809) has the molecular formula C17H12N2O7S3 and a molecular weight of 452.49 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
PubChem CID2273809
Molecular FormulaC17H12N2O7S3
Molecular Weight452.49 g/mol
Exact Mass451.98
IUPAC Name[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
SMILESCOc1cc(/C=C2/SC(=S)NC2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H12N2O7S3/c1-25-13-8-10(9-14-16(20)18-17(27)28-14)6-7-12(13)26-29(23,24)15-5-3-2-4-11(15)19(21)22/h2-9H,1H3,(H,18,20,27)/b14-9+
InChIKeyZRXWYPZAAIIAQQ-NTEUORMPSA-N
XLogP2.86
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-Methoxy-5-[(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl 4-(acetylamino)benzenesulfonate
CID 2163119
2-methoxy-4-[(2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl]phenyl 2-nitrobenzenesulfonate
CID 3839115
2-[(Z)-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl 2-nitrobenzenesulfonate
CID 5892821
N-[5-(4,5-Dimethoxy-2-nitro-benzylidene)-4-oxo-thiazolidin-2-ylidene]-benzenesulfonamide
CID 135464623
(Z)-4-((2,4-dioxothiazolidin-5-ylidene)methyl)-2-methoxyphenyl-2-nitrobenzenesulfonate (19)
CID 49890922
N-[5-(4,5-dimethoxy-2-nitrobenzylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 135457712
4-{[(5E)-4-Oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}phenyl 2-nitrobenzene-1-sulfonate
CID 46498396
(e)-2-((4-Oxo-2-thioxothiazolidin-5-ylidene)methyl)phenyl 2-nitrobenzenesulfonate
CID 5349330
N-[(5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 135896136
N-[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 135954523
3-[(4-Oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl 4-nitrobenzenesulfonate
CID 2268074
4-[(1E)-3-amino-2-cyano-3-oxoprop-1-en-1-yl]-2-ethoxyphenyl 2-nitrobenzenesulfonate
CID 2273739

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate?
The IUPAC name of [2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate (CID 2273809) is [2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate.
What is the SMILES notation for [2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate?
The canonical SMILES for [2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate is COc1cc(/C=C2/SC(=S)NC2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate?
The InChIKey is ZRXWYPZAAIIAQQ-NTEUORMPSA-N. The full InChI is InChI=1S/C17H12N2O7S3/c1-25-13-8-10(9-14-16(20)18-17(27)28-14)6-7-12(13)26-29(23,24)15-5-3-2-4-11(15)19(21)22/h2-9H,1H3,(H,18,20,27)/b14-9+.
What are the key properties of [2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate?
[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate has a molecular weight of 452.49 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate is sourced from PubChem (CID 2273809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).