ethyl (5Z)-5-[[3,5-diiodo-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

C23H19I2NO6S — CID 137120579

IUPACethyl (5Z)-5-[[3,5-diiodo-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc(I)c(OCC(=O)OC)c(I)c2)S/C1=N\c1ccccc1
InChIInChI=1S/C23H19I2NO6S/c1-3-31-23(29)19-20(28)17(33-22(19)26-14-7-5-4-6-8-14)11-13-9-15(24)21(16(25)10-13)32-12-18(27)30-2/h4-11,28H,3,12H2,1-2H3/b17-11-,26-22-
InChIKeyPXHIAKGFKWEGGA-NSUQGKCESA-N
MW691.28 g/mol
LogP5.64
Rot. Bonds7

About ethyl (5Z)-5-[[3,5-diiodo-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

ethyl (5Z)-5-[[3,5-diiodo-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (PubChem CID 137120579) has the molecular formula C23H19I2NO6S and a molecular weight of 691.28 g/mol. Its IUPAC name is ethyl (5Z)-5-[[3,5-diiodo-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[[3,5-diiodo-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
PubChem CID137120579
Molecular FormulaC23H19I2NO6S
Molecular Weight691.28 g/mol
Exact Mass690.90
IUPAC Nameethyl (5Z)-5-[[3,5-diiodo-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc(I)c(OCC(=O)OC)c(I)c2)S/C1=N\c1ccccc1
InChIInChI=1S/C23H19I2NO6S/c1-3-31-23(29)19-20(28)17(33-22(19)26-14-7-5-4-6-8-14)11-13-9-15(24)21(16(25)10-13)32-12-18(27)30-2/h4-11,28H,3,12H2,1-2H3/b17-11-,26-22-
InChIKeyPXHIAKGFKWEGGA-NSUQGKCESA-N
XLogP5.64
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.28
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5Z)-5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137022563
ethyl (5Z)-5-[(3-bromo-4-ethoxy-5-iodophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120539
ethyl (5Z)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120730
ethyl (5Z)-4-hydroxy-5-[(3-iodo-4-prop-2-enoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 137022650
ethyl (5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120817
ethyl (5E)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]thiophene-3-carboxylate
CID 136682667
methyl (5Z)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 146160793
2-[2-bromo-4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]-6-methoxyphenoxy]acetic acid
CID 137120944
ethyl (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137022619
ethyl (5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137022654
ethyl 4-hydroxy-5-[[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
CID 135422431
ethyl (5E)-5-[(4-ethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135718424

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[[3,5-diiodo-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-[[3,5-diiodo-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (CID 137120579) is ethyl (5Z)-5-[[3,5-diiodo-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[[3,5-diiodo-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[[3,5-diiodo-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cc(I)c(OCC(=O)OC)c(I)c2)S/C1=N\c1ccccc1.
What is the InChIKey of ethyl (5Z)-5-[[3,5-diiodo-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The InChIKey is PXHIAKGFKWEGGA-NSUQGKCESA-N. The full InChI is InChI=1S/C23H19I2NO6S/c1-3-31-23(29)19-20(28)17(33-22(19)26-14-7-5-4-6-8-14)11-13-9-15(24)21(16(25)10-13)32-12-18(27)30-2/h4-11,28H,3,12H2,1-2H3/b17-11-,26-22-.
What are the key properties of ethyl (5Z)-5-[[3,5-diiodo-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
ethyl (5Z)-5-[[3,5-diiodo-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate has a molecular weight of 691.28 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-[[3,5-diiodo-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 137120579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).