ethyl [4-[(Z)-[2-(2-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] carbonate

C20H17FN2O5S — CID 137140510

IUPACethyl [4-[(Z)-[2-(2-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] carbonate
SMILESCCOC(=O)Oc1ccc(/C=C2\S/C(=N/c3ccccc3F)NC2=O)cc1OC
InChIInChI=1S/C20H17FN2O5S/c1-3-27-20(25)28-15-9-8-12(10-16(15)26-2)11-17-18(24)23-19(29-17)22-14-7-5-4-6-13(14)21/h4-11H,3H2,1-2H3,(H,22,23,24)/b17-11-
InChIKeyZESFHXIQGZMOHX-BOPFTXTBSA-N
MW416.43 g/mol
LogP4.26
Rot. Bonds5

About ethyl [4-[(Z)-[2-(2-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] carbonate

ethyl [4-[(Z)-[2-(2-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] carbonate (PubChem CID 137140510) has the molecular formula C20H17FN2O5S and a molecular weight of 416.43 g/mol. Its IUPAC name is ethyl [4-[(Z)-[2-(2-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[(Z)-[2-(2-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] carbonate
PubChem CID137140510
Molecular FormulaC20H17FN2O5S
Molecular Weight416.43 g/mol
Exact Mass416.08
IUPAC Nameethyl [4-[(Z)-[2-(2-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] carbonate
SMILESCCOC(=O)Oc1ccc(/C=C2\S/C(=N/c3ccccc3F)NC2=O)cc1OC
InChIInChI=1S/C20H17FN2O5S/c1-3-27-20(25)28-15-9-8-12(10-16(15)26-2)11-17-18(24)23-19(29-17)22-14-7-5-4-6-13(14)21/h4-11H,3H2,1-2H3,(H,22,23,24)/b17-11-
InChIKeyZESFHXIQGZMOHX-BOPFTXTBSA-N
XLogP4.26
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

5-[(3,4-dimethoxyphenyl)methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135486797
2-(2-fluorophenyl)imino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135486645
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135500978
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135844294
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137140208
5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one
CID 135486855
(5Z)-5-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137118746
methyl 2-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135834762
2-(2-fluorophenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135486755
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137118946
5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(2-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135497528
5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135486971

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[(Z)-[2-(2-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] carbonate?
The IUPAC name of ethyl [4-[(Z)-[2-(2-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] carbonate (CID 137140510) is ethyl [4-[(Z)-[2-(2-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] carbonate.
What is the SMILES notation for ethyl [4-[(Z)-[2-(2-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] carbonate?
The canonical SMILES for ethyl [4-[(Z)-[2-(2-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] carbonate is CCOC(=O)Oc1ccc(/C=C2\S/C(=N/c3ccccc3F)NC2=O)cc1OC.
What is the InChIKey of ethyl [4-[(Z)-[2-(2-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] carbonate?
The InChIKey is ZESFHXIQGZMOHX-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H17FN2O5S/c1-3-27-20(25)28-15-9-8-12(10-16(15)26-2)11-17-18(24)23-19(29-17)22-14-7-5-4-6-13(14)21/h4-11H,3H2,1-2H3,(H,22,23,24)/b17-11-.
What are the key properties of ethyl [4-[(Z)-[2-(2-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] carbonate?
ethyl [4-[(Z)-[2-(2-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] carbonate has a molecular weight of 416.43 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[(Z)-[2-(2-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] carbonate is sourced from PubChem (CID 137140510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).