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

C16H10N2O6S3 — CID 46498396

IUPAC[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
SMILESO=C1NC(=S)S/C1=C/c1ccc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H10N2O6S3/c19-15-13(26-16(25)17-15)9-10-5-7-11(8-6-10)24-27(22,23)14-4-2-1-3-12(14)18(20)21/h1-9H,(H,17,19,25)/b13-9+
InChIKeyYWXOPSPBBBUBRO-UKTHLTGXSA-N
MW422.47 g/mol
LogP2.85
Rot. Bonds5

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

[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate (PubChem CID 46498396) has the molecular formula C16H10N2O6S3 and a molecular weight of 422.47 g/mol. Its IUPAC name is [4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
PubChem CID46498396
Molecular FormulaC16H10N2O6S3
Molecular Weight422.47 g/mol
Exact Mass421.97
IUPAC Name[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
SMILESO=C1NC(=S)S/C1=C/c1ccc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H10N2O6S3/c19-15-13(26-16(25)17-15)9-10-5-7-11(8-6-10)24-27(22,23)14-4-2-1-3-12(14)18(20)21/h1-9H,(H,17,19,25)/b13-9+
InChIKeyYWXOPSPBBBUBRO-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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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate?
The IUPAC name of [4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate (CID 46498396) is [4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate.
What is the SMILES notation for [4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate?
The canonical SMILES for [4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate is O=C1NC(=S)S/C1=C/c1ccc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of [4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate?
The InChIKey is YWXOPSPBBBUBRO-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H10N2O6S3/c19-15-13(26-16(25)17-15)9-10-5-7-11(8-6-10)24-27(22,23)14-4-2-1-3-12(14)18(20)21/h1-9H,(H,17,19,25)/b13-9+.
What are the key properties of [4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate?
[4-[(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 [4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate is sourced from PubChem (CID 46498396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).