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

C16H10N2O6S3 — CID 2268074

IUPAC[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate
SMILESO=C1NC(=S)S/C1=C\c1cccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H10N2O6S3/c19-15-14(26-16(25)17-15)9-10-2-1-3-12(8-10)24-27(22,23)13-6-4-11(5-7-13)18(20)21/h1-9H,(H,17,19,25)/b14-9-
InChIKeyVGHZHVJSUJMLRU-ZROIWOOFSA-N
MW422.47 g/mol
LogP2.85
Rot. Bonds5

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

[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate (PubChem CID 2268074) has the molecular formula C16H10N2O6S3 and a molecular weight of 422.47 g/mol. Its IUPAC name is [3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate
PubChem CID2268074
Molecular FormulaC16H10N2O6S3
Molecular Weight422.47 g/mol
Exact Mass421.97
IUPAC Name[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate
SMILESO=C1NC(=S)S/C1=C\c1cccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H10N2O6S3/c19-15-14(26-16(25)17-15)9-10-2-1-3-12(8-10)24-27(22,23)13-6-4-11(5-7-13)18(20)21/h1-9H,(H,17,19,25)/b14-9-
InChIKeyVGHZHVJSUJMLRU-ZROIWOOFSA-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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Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate?
The IUPAC name of [3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate (CID 2268074) is [3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate.
What is the SMILES notation for [3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate?
The canonical SMILES for [3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate is O=C1NC(=S)S/C1=C\c1cccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of [3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate?
The InChIKey is VGHZHVJSUJMLRU-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H10N2O6S3/c19-15-14(26-16(25)17-15)9-10-2-1-3-12(8-10)24-27(22,23)13-6-4-11(5-7-13)18(20)21/h1-9H,(H,17,19,25)/b14-9-.
What are the key properties of [3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate?
[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-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 [3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 2268074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).