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

C16H10N2O6S3 — CID 5349330

IUPAC[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
SMILESO=C1NC(=S)S/C1=C/c1ccccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H10N2O6S3/c19-15-13(26-16(25)17-15)9-10-5-1-3-7-12(10)24-27(22,23)14-8-4-2-6-11(14)18(20)21/h1-9H,(H,17,19,25)/b13-9+
InChIKeyZASGFBMVJZMFGS-UKTHLTGXSA-N
MW422.47 g/mol
LogP2.85
Rot. Bonds5

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

[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate (PubChem CID 5349330) has the molecular formula C16H10N2O6S3 and a molecular weight of 422.47 g/mol. Its IUPAC name is [2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate.

Molecular Properties

Compound Name[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
PubChem CID5349330
Molecular FormulaC16H10N2O6S3
Molecular Weight422.47 g/mol
Exact Mass421.97
IUPAC Name[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
SMILESO=C1NC(=S)S/C1=C/c1ccccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H10N2O6S3/c19-15-13(26-16(25)17-15)9-10-5-1-3-7-12(10)24-27(22,23)14-8-4-2-6-11(14)18(20)21/h1-9H,(H,17,19,25)/b13-9+
InChIKeyZASGFBMVJZMFGS-UKTHLTGXSA-N
XLogP2.85
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate
CID 2299494
(5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870227
(5Z)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1206905
(5Z)-5-[[2-(methylaminooxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 142878617
(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7946615
5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3785989
[2-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate
CID 137063561
(5Z)-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1270037
2-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
CID 2858945
(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1349962
3-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 27409902
[2-methoxy-4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
CID 2287318

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate?
The IUPAC name of [2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate (CID 5349330) is [2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate.
What is the SMILES notation for [2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate?
The canonical SMILES for [2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate is O=C1NC(=S)S/C1=C/c1ccccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate?
The InChIKey is ZASGFBMVJZMFGS-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H10N2O6S3/c19-15-13(26-16(25)17-15)9-10-5-1-3-7-12(10)24-27(22,23)14-8-4-2-6-11(14)18(20)21/h1-9H,(H,17,19,25)/b13-9+.
What are the key properties of [2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate?
[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate has a molecular weight of 422.47 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate is sourced from PubChem (CID 5349330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).