ethyl (5Z)-4-hydroxy-5-[(3-iodo-4-prop-2-enoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate

C23H20INO4S — CID 137022650

IUPACethyl (5Z)-4-hydroxy-5-[(3-iodo-4-prop-2-enoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
SMILESC=CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)C(C(=O)OCC)=C2O)cc1I
InChIInChI=1S/C23H20INO4S/c1-3-12-29-18-11-10-15(13-17(18)24)14-19-21(26)20(23(27)28-4-2)22(30-19)25-16-8-6-5-7-9-16/h3,5-11,13-14,26H,1,4,12H2,2H3/b19-14-,25-22-
InChIKeyPOQOOZNALHFHDE-HZLKLEQGSA-N
MW533.39 g/mol
LogP6.05
Rot. Bonds7

About ethyl (5Z)-4-hydroxy-5-[(3-iodo-4-prop-2-enoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate

ethyl (5Z)-4-hydroxy-5-[(3-iodo-4-prop-2-enoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate (PubChem CID 137022650) has the molecular formula C23H20INO4S and a molecular weight of 533.39 g/mol. Its IUPAC name is ethyl (5Z)-4-hydroxy-5-[(3-iodo-4-prop-2-enoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-4-hydroxy-5-[(3-iodo-4-prop-2-enoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
PubChem CID137022650
Molecular FormulaC23H20INO4S
Molecular Weight533.39 g/mol
Exact Mass533.02
IUPAC Nameethyl (5Z)-4-hydroxy-5-[(3-iodo-4-prop-2-enoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
SMILESC=CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)C(C(=O)OCC)=C2O)cc1I
InChIInChI=1S/C23H20INO4S/c1-3-12-29-18-11-10-15(13-17(18)24)14-19-21(26)20(23(27)28-4-2)22(30-19)25-16-8-6-5-7-9-16/h3,5-11,13-14,26H,1,4,12H2,2H3/b19-14-,25-22-
InChIKeyPOQOOZNALHFHDE-HZLKLEQGSA-N
XLogP6.05
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.39
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (5E)-2-(4-ethoxyphenyl)imino-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 135708670
ethyl (5Z)-5-[(3-bromo-4-ethoxy-5-iodophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120539
ethyl (5Z)-5-[[3,5-diiodo-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120579
ethyl 2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135514945
ethyl (5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135438760
ethyl (5Z)-5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137022563
ethyl (5E)-5-[(4-ethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135718424
ethyl 5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135510429
ethyl (5Z)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120730
ethyl (5Z)-5-[(3-bromophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135438926
ethyl (5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120817
ethyl (5Z)-4-hydroxy-5-[(3-hydroxy-4-propan-2-ylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 170703413

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-4-hydroxy-5-[(3-iodo-4-prop-2-enoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-4-hydroxy-5-[(3-iodo-4-prop-2-enoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate (CID 137022650) is ethyl (5Z)-4-hydroxy-5-[(3-iodo-4-prop-2-enoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-4-hydroxy-5-[(3-iodo-4-prop-2-enoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-4-hydroxy-5-[(3-iodo-4-prop-2-enoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate is C=CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)C(C(=O)OCC)=C2O)cc1I.
What is the InChIKey of ethyl (5Z)-4-hydroxy-5-[(3-iodo-4-prop-2-enoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate?
The InChIKey is POQOOZNALHFHDE-HZLKLEQGSA-N. The full InChI is InChI=1S/C23H20INO4S/c1-3-12-29-18-11-10-15(13-17(18)24)14-19-21(26)20(23(27)28-4-2)22(30-19)25-16-8-6-5-7-9-16/h3,5-11,13-14,26H,1,4,12H2,2H3/b19-14-,25-22-.
What are the key properties of ethyl (5Z)-4-hydroxy-5-[(3-iodo-4-prop-2-enoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate?
ethyl (5Z)-4-hydroxy-5-[(3-iodo-4-prop-2-enoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate has a molecular weight of 533.39 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-4-hydroxy-5-[(3-iodo-4-prop-2-enoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 137022650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).