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

C19H16N2O6S3 — CID 2163119

IUPAC[2-methoxy-5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate
SMILESCOc1ccc(/C=C2\SC(=S)NC2=O)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C19H16N2O6S3/c1-11(22)20-13-4-6-14(7-5-13)30(24,25)27-16-9-12(3-8-15(16)26-2)10-17-18(23)21-19(28)29-17/h3-10H,1-2H3,(H,20,22)(H,21,23,28)/b17-10-
InChIKeyARYVSSBZUHDSEC-YVLHZVERSA-N
MW464.55 g/mol
LogP2.91
Rot. Bonds6

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

[2-methoxy-5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate (PubChem CID 2163119) has the molecular formula C19H16N2O6S3 and a molecular weight of 464.55 g/mol. Its IUPAC name is [2-methoxy-5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate
PubChem CID2163119
Molecular FormulaC19H16N2O6S3
Molecular Weight464.55 g/mol
Exact Mass464.02
IUPAC Name[2-methoxy-5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate
SMILESCOc1ccc(/C=C2\SC(=S)NC2=O)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C19H16N2O6S3/c1-11(22)20-13-4-6-14(7-5-13)30(24,25)27-16-9-12(3-8-15(16)26-2)10-17-18(23)21-19(28)29-17/h3-10H,1-2H3,(H,20,22)(H,21,23,28)/b17-10-
InChIKeyARYVSSBZUHDSEC-YVLHZVERSA-N
XLogP2.91
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 52.91
H-Bond Donors ≤ 52
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2E)-3-(3,4-dimethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1294363
[2-Methoxy-4-(morpholine-4-carbothioyl)phenyl] 4-acetamidobenzenesulfonate
CID 1796843
(E)-2-cyano-N-(4-sulfamoylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 8281641
(E)-3-(1,3-benzodioxol-5-yl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 742820
N-{4-[(1,3-benzodioxol-5-ylmethyl)sulfamoyl]phenyl}acetamide
CID 733023
[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
CID 2273809
(E)-3-(4-methoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 922062
(2E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1070919
(E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1070928
3-[5-(3,4-dimethoxybenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 1365629
3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 1554464
(E)-N-(4-sulfamoylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 1655994

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate?
The IUPAC name of [2-methoxy-5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate (CID 2163119) is [2-methoxy-5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate.
What is the SMILES notation for [2-methoxy-5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate?
The canonical SMILES for [2-methoxy-5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate is COc1ccc(/C=C2\SC(=S)NC2=O)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of [2-methoxy-5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate?
The InChIKey is ARYVSSBZUHDSEC-YVLHZVERSA-N. The full InChI is InChI=1S/C19H16N2O6S3/c1-11(22)20-13-4-6-14(7-5-13)30(24,25)27-16-9-12(3-8-15(16)26-2)10-17-18(23)21-19(28)29-17/h3-10H,1-2H3,(H,20,22)(H,21,23,28)/b17-10-.
What are the key properties of [2-methoxy-5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate?
[2-methoxy-5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate has a molecular weight of 464.55 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate is sourced from PubChem (CID 2163119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).