ethyl (5Z)-5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

C24H21BrINO6S — CID 137022563

IUPACethyl (5Z)-5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)COc1c(Br)cc(/C=C2\S/C(=N\c3ccccc3)C(C(=O)OCC)=C2O)cc1I
InChIInChI=1S/C24H21BrINO6S/c1-3-31-19(28)13-33-22-16(25)10-14(11-17(22)26)12-18-21(29)20(24(30)32-4-2)23(34-18)27-15-8-6-5-7-9-15/h5-12,29H,3-4,13H2,1-2H3/b18-12-,27-23-
InChIKeyNXMYIIBZXWDUDE-IWVOYHCTSA-N
MW658.31 g/mol
LogP6.19
Rot. Bonds8

About ethyl (5Z)-5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

ethyl (5Z)-5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (PubChem CID 137022563) has the molecular formula C24H21BrINO6S and a molecular weight of 658.31 g/mol. Its IUPAC name is ethyl (5Z)-5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
PubChem CID137022563
Molecular FormulaC24H21BrINO6S
Molecular Weight658.31 g/mol
Exact Mass656.93
IUPAC Nameethyl (5Z)-5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)COc1c(Br)cc(/C=C2\S/C(=N\c3ccccc3)C(C(=O)OCC)=C2O)cc1I
InChIInChI=1S/C24H21BrINO6S/c1-3-31-19(28)13-33-22-16(25)10-14(11-17(22)26)12-18-21(29)20(24(30)32-4-2)23(34-18)27-15-8-6-5-7-9-15/h5-12,29H,3-4,13H2,1-2H3/b18-12-,27-23-
InChIKeyNXMYIIBZXWDUDE-IWVOYHCTSA-N
XLogP6.19
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.31
LogP ≤ 56.19
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-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 (5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137022654
ethyl (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137022619
2-[2-bromo-4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]-6-methoxyphenoxy]acetic acid
CID 137120944
ethyl 5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135510429
ethyl (5Z)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121159
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 (5Z)-5-[(3-bromophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135438926
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-bromo-4-(2-ethoxy-2-oxoethoxy)-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (CID 137022563) is ethyl (5Z)-5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is CCOC(=O)COc1c(Br)cc(/C=C2\S/C(=N\c3ccccc3)C(C(=O)OCC)=C2O)cc1I.
What is the InChIKey of ethyl (5Z)-5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The InChIKey is NXMYIIBZXWDUDE-IWVOYHCTSA-N. The full InChI is InChI=1S/C24H21BrINO6S/c1-3-31-19(28)13-33-22-16(25)10-14(11-17(22)26)12-18-21(29)20(24(30)32-4-2)23(34-18)27-15-8-6-5-7-9-15/h5-12,29H,3-4,13H2,1-2H3/b18-12-,27-23-.
What are the key properties of ethyl (5Z)-5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
ethyl (5Z)-5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate has a molecular weight of 658.31 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 137022563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).