[2-methoxy-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate

C19H16N2O6S3 — CID 2928269

IUPAC[2-methoxy-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate
SMILESCOc1cccc(C=C2SC(=S)NC2=O)c1OS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C19H16N2O6S3/c1-11(22)20-13-6-8-14(9-7-13)30(24,25)27-17-12(4-3-5-15(17)26-2)10-16-18(23)21-19(28)29-16/h3-10H,1-2H3,(H,20,22)(H,21,23,28)
InChIKeyGZEPOWBMLBBVCS-UHFFFAOYSA-N
MW464.55 g/mol
LogP2.91
Rot. Bonds6

About [2-methoxy-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate

[2-methoxy-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate (PubChem CID 2928269) has the molecular formula C19H16N2O6S3 and a molecular weight of 464.55 g/mol. Its IUPAC name is [2-methoxy-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate
PubChem CID2928269
Molecular FormulaC19H16N2O6S3
Molecular Weight464.55 g/mol
Exact Mass464.02
IUPAC Name[2-methoxy-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate
SMILESCOc1cccc(C=C2SC(=S)NC2=O)c1OS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C19H16N2O6S3/c1-11(22)20-13-6-8-14(9-7-13)30(24,25)27-17-12(4-3-5-15(17)26-2)10-16-18(23)21-19(28)29-16/h3-10H,1-2H3,(H,20,22)(H,21,23,28)
InChIKeyGZEPOWBMLBBVCS-UHFFFAOYSA-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

[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate
CID 2299494
2-[2-methoxy-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 2183604
2-[2-methoxy-6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 1298042
(5Z)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7946630
[2-methoxy-6-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 137069702
(5Z)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1206905
5-[(4-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2864374
(5Z)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 1354136
[2-chloro-4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 154778516
5-[[3-methoxy-2-[3-(2-methylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907042
[3-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate
CID 2172533
N-(4-methylphenyl)-2-[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 16634095

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate?
The IUPAC name of [2-methoxy-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate (CID 2928269) is [2-methoxy-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate.
What is the SMILES notation for [2-methoxy-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate?
The canonical SMILES for [2-methoxy-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate is COc1cccc(C=C2SC(=S)NC2=O)c1OS(=O)(=O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of [2-methoxy-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate?
The InChIKey is GZEPOWBMLBBVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6S3/c1-11(22)20-13-6-8-14(9-7-13)30(24,25)27-17-12(4-3-5-15(17)26-2)10-16-18(23)21-19(28)29-16/h3-10H,1-2H3,(H,20,22)(H,21,23,28).
What are the key properties of [2-methoxy-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate?
[2-methoxy-6-[(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-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate is sourced from PubChem (CID 2928269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).