(5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione

C25H25IN2O6S — CID 124664131

IUPAC(5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(I)c1OCc1ccccc1
InChIInChI=1S/C25H25IN2O6S/c1-2-33-20-13-18(12-19(26)23(20)34-16-17-6-4-3-5-7-17)14-21-24(30)28(25(31)35-21)15-22(29)27-8-10-32-11-9-27/h3-7,12-14H,2,8-11,15-16H2,1H3/b21-14+
InChIKeyPGKGCWOANURYCO-KGENOOAVSA-N
MW608.45 g/mol
LogP4.16
Rot. Bonds8

About (5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 124664131) has the molecular formula C25H25IN2O6S and a molecular weight of 608.45 g/mol. Its IUPAC name is (5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
PubChem CID124664131
Molecular FormulaC25H25IN2O6S
Molecular Weight608.45 g/mol
Exact Mass608.05
IUPAC Name(5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(I)c1OCc1ccccc1
InChIInChI=1S/C25H25IN2O6S/c1-2-33-20-13-18(12-19(26)23(20)34-16-17-6-4-3-5-7-17)14-21-24(30)28(25(31)35-21)15-22(29)27-8-10-32-11-9-27/h3-7,12-14H,2,8-11,15-16H2,1H3/b21-14+
InChIKeyPGKGCWOANURYCO-KGENOOAVSA-N
XLogP4.16
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.45
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 126139265
2-[(5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126144349
(5E)-5-[[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 126129909
methyl 2-[2-ethoxy-6-iodo-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 124665534
4-[[2-chloro-6-ethoxy-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126137878
3-[[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
CID 126390967
3-[[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
CID 4237276
(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124643454
(5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126016960
(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124664029
(5E)-5-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 126138615
(5E)-3-benzyl-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124663010

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione (CID 124664131) is (5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(I)c1OCc1ccccc1.
What is the InChIKey of (5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is PGKGCWOANURYCO-KGENOOAVSA-N. The full InChI is InChI=1S/C25H25IN2O6S/c1-2-33-20-13-18(12-19(26)23(20)34-16-17-6-4-3-5-7-17)14-21-24(30)28(25(31)35-21)15-22(29)27-8-10-32-11-9-27/h3-7,12-14H,2,8-11,15-16H2,1H3/b21-14+.
What are the key properties of (5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 608.45 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124664131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).