3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C25H25IN2O4S — CID 3634463

IUPAC3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)SC(=Cc2ccccc2OCc2ccc(I)cc2)C1=O)N1CCCCCC1
InChIInChI=1S/C25H25IN2O4S/c26-20-11-9-18(10-12-20)17-32-21-8-4-3-7-19(21)15-22-24(30)28(25(31)33-22)16-23(29)27-13-5-1-2-6-14-27/h3-4,7-12,15H,1-2,5-6,13-14,16-17H2
InChIKeyFIOIXMWHLLOOAY-UHFFFAOYSA-N
MW576.46 g/mol
LogP5.31
Rot. Bonds6

About 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 3634463) has the molecular formula C25H25IN2O4S and a molecular weight of 576.46 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID3634463
Molecular FormulaC25H25IN2O4S
Molecular Weight576.46 g/mol
Exact Mass576.06
IUPAC Name3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)SC(=Cc2ccccc2OCc2ccc(I)cc2)C1=O)N1CCCCCC1
InChIInChI=1S/C25H25IN2O4S/c26-20-11-9-18(10-12-20)17-32-21-8-4-3-7-19(21)15-22-24(30)28(25(31)33-22)16-23(29)27-13-5-1-2-6-14-27/h3-4,7-12,15H,1-2,5-6,13-14,16-17H2
InChIKeyFIOIXMWHLLOOAY-UHFFFAOYSA-N
XLogP5.31
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.46
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-[[2-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126389232
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3656874
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4573015
2-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 124643210
(5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 19256116
(5E)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124643190
2-[2-[(Z)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
CID 126206534
(5E)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 126129531
(5Z)-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 126388027
(5E)-5-[[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126016594
ethyl 2-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 6490265
(5E)-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126070068

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 3634463) is 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)SC(=Cc2ccccc2OCc2ccc(I)cc2)C1=O)N1CCCCCC1.
What is the InChIKey of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is FIOIXMWHLLOOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25IN2O4S/c26-20-11-9-18(10-12-20)17-32-21-8-4-3-7-19(21)15-22-24(30)28(25(31)33-22)16-23(29)27-13-5-1-2-6-14-27/h3-4,7-12,15H,1-2,5-6,13-14,16-17H2.
What are the key properties of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 576.46 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3634463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).