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

C17H13NO5S3 — CID 2172533

IUPAC[3-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2cccc(/C=C3/SC(=S)NC3=O)c2)cc1
InChIInChI=1S/C17H13NO5S3/c1-22-12-5-7-14(8-6-12)26(20,21)23-13-4-2-3-11(9-13)10-15-16(19)18-17(24)25-15/h2-10H,1H3,(H,18,19,24)/b15-10+
InChIKeyNPGHJGRDGHZQBQ-XNTDXEJSSA-N
MW407.49 g/mol
LogP2.95
Rot. Bonds5

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

[3-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate (PubChem CID 2172533) has the molecular formula C17H13NO5S3 and a molecular weight of 407.49 g/mol. Its IUPAC name is [3-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[3-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate
PubChem CID2172533
Molecular FormulaC17H13NO5S3
Molecular Weight407.49 g/mol
Exact Mass407.00
IUPAC Name[3-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2cccc(/C=C3/SC(=S)NC3=O)c2)cc1
InChIInChI=1S/C17H13NO5S3/c1-22-12-5-7-14(8-6-12)26(20,21)23-13-4-2-3-11(9-13)10-15-16(19)18-17(24)25-15/h2-10H,1H3,(H,18,19,24)/b15-10+
InChIKeyNPGHJGRDGHZQBQ-XNTDXEJSSA-N
XLogP2.95
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [3-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate with MolForge

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Related Compounds

[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate
CID 2299494
[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-2-sulfonate
CID 2885608
(5E)-5-[(6-methoxynaphthalen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 94654619
[2-methoxy-5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 2178097
(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1275780
(5E)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19201203
(5E)-5-[(3-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2295863
(5E)-5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2277906
(5E)-5-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2278475
5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2890534
[2-bromo-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 2929837
(5Z)-5-[[4-[3-[4-amino-2-(4-methoxyphenyl)sulfonylpiperidin-1-yl]phenyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71568968

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate?
The IUPAC name of [3-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate (CID 2172533) is [3-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate.
What is the SMILES notation for [3-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate?
The canonical SMILES for [3-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)Oc2cccc(/C=C3/SC(=S)NC3=O)c2)cc1.
What is the InChIKey of [3-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate?
The InChIKey is NPGHJGRDGHZQBQ-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H13NO5S3/c1-22-12-5-7-14(8-6-12)26(20,21)23-13-4-2-3-11(9-13)10-15-16(19)18-17(24)25-15/h2-10H,1H3,(H,18,19,24)/b15-10+.
What are the key properties of [3-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate?
[3-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate has a molecular weight of 407.49 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate is sourced from PubChem (CID 2172533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).