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

C18H14N2O7S3 — CID 2267912

IUPAC[2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate
SMILESCCOc1cc(/C=C2\SC(=S)NC2=O)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14N2O7S3/c1-2-26-15-9-11(10-16-17(21)19-18(28)29-16)3-8-14(15)27-30(24,25)13-6-4-12(5-7-13)20(22)23/h3-10H,2H2,1H3,(H,19,21,28)/b16-10-
InChIKeyBSEDSVYFBBWAAM-YBEGLDIGSA-N
MW466.52 g/mol
LogP3.25
Rot. Bonds7

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

[2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate (PubChem CID 2267912) has the molecular formula C18H14N2O7S3 and a molecular weight of 466.52 g/mol. Its IUPAC name is [2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate
PubChem CID2267912
Molecular FormulaC18H14N2O7S3
Molecular Weight466.52 g/mol
Exact Mass466.00
IUPAC Name[2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate
SMILESCCOc1cc(/C=C2\SC(=S)NC2=O)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14N2O7S3/c1-2-26-15-9-11(10-16-17(21)19-18(28)29-16)3-8-14(15)27-30(24,25)13-6-4-12(5-7-13)20(22)23/h3-10H,2H2,1H3,(H,19,21,28)/b16-10-
InChIKeyBSEDSVYFBBWAAM-YBEGLDIGSA-N
XLogP3.25
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 53.25
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-ethoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate
CID 137020530
5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2850311
(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1368101
[2-methoxy-5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 2178097
[2-ethoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methyl-5-nitrobenzoate
CID 6533551
ethyl 2-[2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 16634091
5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2848928
(5Z)-5-[[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6282205
(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6047197
[2-bromo-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 2929837
[2-ethoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 137070281
(5Z)-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5346092

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate?
The IUPAC name of [2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate (CID 2267912) is [2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate.
What is the SMILES notation for [2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate?
The canonical SMILES for [2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate is CCOc1cc(/C=C2\SC(=S)NC2=O)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate?
The InChIKey is BSEDSVYFBBWAAM-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H14N2O7S3/c1-2-26-15-9-11(10-16-17(21)19-18(28)29-16)3-8-14(15)27-30(24,25)13-6-4-12(5-7-13)20(22)23/h3-10H,2H2,1H3,(H,19,21,28)/b16-10-.
What are the key properties of [2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate?
[2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate has a molecular weight of 466.52 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 2267912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).