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

C27H20BrFINO4S — CID 137022619

IUPACethyl (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc(Br)c(OCc3cccc(F)c3)c(I)c2)S/C1=N\c1ccccc1
InChIInChI=1S/C27H20BrFINO4S/c1-2-34-27(33)23-24(32)22(36-26(23)31-19-9-4-3-5-10-19)14-17-12-20(28)25(21(30)13-17)35-15-16-7-6-8-18(29)11-16/h3-14,32H,2,15H2,1H3/b22-14-,31-26-
InChIKeyOODQNSTXYSLOCZ-KIJHLXIESA-N
MW680.33 g/mol
LogP7.96
Rot. Bonds7

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

ethyl (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (PubChem CID 137022619) has the molecular formula C27H20BrFINO4S and a molecular weight of 680.33 g/mol. Its IUPAC name is ethyl (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
PubChem CID137022619
Molecular FormulaC27H20BrFINO4S
Molecular Weight680.33 g/mol
Exact Mass678.93
IUPAC Nameethyl (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc(Br)c(OCc3cccc(F)c3)c(I)c2)S/C1=N\c1ccccc1
InChIInChI=1S/C27H20BrFINO4S/c1-2-34-27(33)23-24(32)22(36-26(23)31-19-9-4-3-5-10-19)14-17-12-20(28)25(21(30)13-17)35-15-16-7-6-8-18(29)11-16/h3-14,32H,2,15H2,1H3/b22-14-,31-26-
InChIKeyOODQNSTXYSLOCZ-KIJHLXIESA-N
XLogP7.96
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.33
LogP ≤ 57.96
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'}

Analyze ethyl (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (5Z)-5-[(3-bromo-4-ethoxy-5-iodophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120539
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-(2-ethoxy-2-oxoethoxy)-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137022563
ethyl (5Z)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120730
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-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121165
ethyl 5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135510429
ethyl (5Z)-5-[[3,5-diiodo-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120579
ethyl (5Z)-5-[[2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135494715
ethyl (5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121027
2-[2-bromo-4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]-6-methoxyphenoxy]acetic acid
CID 137120944
ethyl (5Z)-5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120445

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (CID 137022619) is ethyl (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cc(Br)c(OCc3cccc(F)c3)c(I)c2)S/C1=N\c1ccccc1.
What is the InChIKey of ethyl (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The InChIKey is OODQNSTXYSLOCZ-KIJHLXIESA-N. The full InChI is InChI=1S/C27H20BrFINO4S/c1-2-34-27(33)23-24(32)22(36-26(23)31-19-9-4-3-5-10-19)14-17-12-20(28)25(21(30)13-17)35-15-16-7-6-8-18(29)11-16/h3-14,32H,2,15H2,1H3/b22-14-,31-26-.
What are the key properties of ethyl (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
ethyl (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate has a molecular weight of 680.33 g/mol, XLogP of 7.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 137022619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).