[4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate

C20H17ClN2O6S2 — CID 126091610

IUPAC[4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate
SMILESCCOc1cc(/C=C2/SC(NC(C)=O)=NC2=O)ccc1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN2O6S2/c1-3-28-17-10-13(11-18-19(25)23-20(30-18)22-12(2)24)4-9-16(17)29-31(26,27)15-7-5-14(21)6-8-15/h4-11H,3H2,1-2H3,(H,22,23,24,25)/b18-11+
InChIKeyYZVHUYYMMHZXCG-WOJGMQOQSA-N
MW480.95 g/mol
LogP3.61
Rot. Bonds6

About [4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate

[4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate (PubChem CID 126091610) has the molecular formula C20H17ClN2O6S2 and a molecular weight of 480.95 g/mol. Its IUPAC name is [4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate
PubChem CID126091610
Molecular FormulaC20H17ClN2O6S2
Molecular Weight480.95 g/mol
Exact Mass480.02
IUPAC Name[4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate
SMILESCCOc1cc(/C=C2/SC(NC(C)=O)=NC2=O)ccc1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN2O6S2/c1-3-28-17-10-13(11-18-19(25)23-20(30-18)22-12(2)24)4-9-16(17)29-31(26,27)15-7-5-14(21)6-8-15/h4-11H,3H2,1-2H3,(H,22,23,24,25)/b18-11+
InChIKeyYZVHUYYMMHZXCG-WOJGMQOQSA-N
XLogP3.61
TPSA111.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromophenyl] 4-chlorobenzenesulfonate
CID 126088118
N-[(5Z)-5-[(3-chloro-4-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 7333904
N-[(5Z)-5-[(3-chloro-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126032266
2-[4-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chlorophenoxy]-N-(4-chlorophenyl)acetamide
CID 5210562
[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 2174580
N-[(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126033569
[2-ethoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 137070281
N-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 2248497
[4-[(Z)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 98236197
[2-ethoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 2175432
N-[(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 2175386
N-[(5E)-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 6371594

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate (CID 126091610) is [4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate is CCOc1cc(/C=C2/SC(NC(C)=O)=NC2=O)ccc1OS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate?
The InChIKey is YZVHUYYMMHZXCG-WOJGMQOQSA-N. The full InChI is InChI=1S/C20H17ClN2O6S2/c1-3-28-17-10-13(11-18-19(25)23-20(30-18)22-12(2)24)4-9-16(17)29-31(26,27)15-7-5-14(21)6-8-15/h4-11H,3H2,1-2H3,(H,22,23,24,25)/b18-11+.
What are the key properties of [4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate?
[4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate has a molecular weight of 480.95 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126091610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).