[5-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-methoxyphenyl] acetate

C15H15NO4S2 — CID 803661

IUPAC[5-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-methoxyphenyl] acetate
SMILESCCSC1=NC(=Cc2ccc(OC)c(OC(C)=O)c2)C(=O)S1
InChIInChI=1S/C15H15NO4S2/c1-4-21-15-16-11(14(18)22-15)7-10-5-6-12(19-3)13(8-10)20-9(2)17/h5-8H,4H2,1-3H3
InChIKeySESWDZCCSVKEPG-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.34
Rot. Bonds4

About [5-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-methoxyphenyl] acetate

[5-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-methoxyphenyl] acetate (PubChem CID 803661) has the molecular formula C15H15NO4S2 and a molecular weight of 337.42 g/mol. Its IUPAC name is [5-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[5-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-methoxyphenyl] acetate
PubChem CID803661
Molecular FormulaC15H15NO4S2
Molecular Weight337.42 g/mol
Exact Mass337.04
IUPAC Name[5-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-methoxyphenyl] acetate
SMILESCCSC1=NC(=Cc2ccc(OC)c(OC(C)=O)c2)C(=O)S1
InChIInChI=1S/C15H15NO4S2/c1-4-21-15-16-11(14(18)22-15)7-10-5-6-12(19-3)13(8-10)20-9(2)17/h5-8H,4H2,1-3H3
InChIKeySESWDZCCSVKEPG-UHFFFAOYSA-N
XLogP3.34
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenyl] acetate
CID 2907375
[4-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate
CID 1328808
[2-bromo-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate
CID 2297026
(4E)-2-ethylsulfanyl-4-[(4-methoxyphenyl)methylidene]-1,3-thiazol-5-one
CID 5296362
(4E)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2296571
[2-chloro-6-ethoxy-4-[(5-oxo-2-propylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate
CID 2934755
(4E)-4-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2234887
[2-methoxy-5-[(Z)-[2-[(E)-2-(4-methylphenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6088782
[5-[(E)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate
CID 1204836
[2-methoxy-5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate
CID 2940781
4-[(4-ethoxy-3-methylphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2923504
4-[(4-ethoxy-3-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
CID 2934940

Frequently Asked Questions

What is the IUPAC name of [5-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-methoxyphenyl] acetate?
The IUPAC name of [5-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-methoxyphenyl] acetate (CID 803661) is [5-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [5-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [5-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-methoxyphenyl] acetate is CCSC1=NC(=Cc2ccc(OC)c(OC(C)=O)c2)C(=O)S1.
What is the InChIKey of [5-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-methoxyphenyl] acetate?
The InChIKey is SESWDZCCSVKEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S2/c1-4-21-15-16-11(14(18)22-15)7-10-5-6-12(19-3)13(8-10)20-9(2)17/h5-8H,4H2,1-3H3.
What are the key properties of [5-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-methoxyphenyl] acetate?
[5-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-methoxyphenyl] acetate has a molecular weight of 337.42 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 803661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).