(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

C24H23IN2O5S — CID 124643454

IUPAC(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(I)c1OCc1ccccc1
InChIInChI=1S/C24H23IN2O5S/c1-31-19-12-17(11-18(25)22(19)32-15-16-7-3-2-4-8-16)13-20-23(29)27(24(30)33-20)14-21(28)26-9-5-6-10-26/h2-4,7-8,11-13H,5-6,9-10,14-15H2,1H3/b20-13+
InChIKeyKRCJOHIBVGAMQH-DEDYPNTBSA-N
MW578.43 g/mol
LogP4.54
Rot. Bonds7

About (5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 124643454) has the molecular formula C24H23IN2O5S and a molecular weight of 578.43 g/mol. Its IUPAC name is (5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
PubChem CID124643454
Molecular FormulaC24H23IN2O5S
Molecular Weight578.43 g/mol
Exact Mass578.04
IUPAC Name(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(I)c1OCc1ccccc1
InChIInChI=1S/C24H23IN2O5S/c1-31-19-12-17(11-18(25)22(19)32-15-16-7-3-2-4-8-16)13-20-23(29)27(24(30)33-20)14-21(28)26-9-5-6-10-26/h2-4,7-8,11-13H,5-6,9-10,14-15H2,1H3/b20-13+
InChIKeyKRCJOHIBVGAMQH-DEDYPNTBSA-N
XLogP4.54
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.43
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124643515
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3689530
(5Z)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126204844
5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 3378349
(5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124664131
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
4-[[4-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
CID 126386633
(5Z)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126262481
(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124664029
(5Z)-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 126388027
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3600137

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (CID 124643454) is (5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(I)c1OCc1ccccc1.
What is the InChIKey of (5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is KRCJOHIBVGAMQH-DEDYPNTBSA-N. The full InChI is InChI=1S/C24H23IN2O5S/c1-31-19-12-17(11-18(25)22(19)32-15-16-7-3-2-4-8-16)13-20-23(29)27(24(30)33-20)14-21(28)26-9-5-6-10-26/h2-4,7-8,11-13H,5-6,9-10,14-15H2,1H3/b20-13+.
What are the key properties of (5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 578.43 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124643454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).