(5Z)-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

C24H23IN2O4S — CID 126388027

IUPAC(5Z)-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C\c2ccc(OCc3ccccc3)c(I)c2)C1=O)N1CCCCC1
InChIInChI=1S/C24H23IN2O4S/c25-19-13-18(9-10-20(19)31-16-17-7-3-1-4-8-17)14-21-23(29)27(24(30)32-21)15-22(28)26-11-5-2-6-12-26/h1,3-4,7-10,13-14H,2,5-6,11-12,15-16H2/b21-14-
InChIKeyVIHNAGBKRVJGAF-STZFKDTASA-N
MW562.43 g/mol
LogP4.92
Rot. Bonds6

About (5Z)-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126388027) has the molecular formula C24H23IN2O4S and a molecular weight of 562.43 g/mol. Its IUPAC name is (5Z)-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
PubChem CID126388027
Molecular FormulaC24H23IN2O4S
Molecular Weight562.43 g/mol
Exact Mass562.04
IUPAC Name(5Z)-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C\c2ccc(OCc3ccccc3)c(I)c2)C1=O)N1CCCCC1
InChIInChI=1S/C24H23IN2O4S/c25-19-13-18(9-10-20(19)31-16-17-7-3-1-4-8-17)14-21-23(29)27(24(30)32-21)15-22(28)26-11-5-2-6-12-26/h1,3-4,7-10,13-14H,2,5-6,11-12,15-16H2/b21-14-
InChIKeyVIHNAGBKRVJGAF-STZFKDTASA-N
XLogP4.92
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.43
LogP ≤ 54.92
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-[[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid
CID 3646540
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3381299
5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 3378349
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3656874
(5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126024410
(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124643454
ethyl 2-[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate
CID 126391423
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4034880
4-[[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 126393718
(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124664145
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3634463
(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124642842

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (CID 126388027) is (5Z)-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C\c2ccc(OCc3ccccc3)c(I)c2)C1=O)N1CCCCC1.
What is the InChIKey of (5Z)-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is VIHNAGBKRVJGAF-STZFKDTASA-N. The full InChI is InChI=1S/C24H23IN2O4S/c25-19-13-18(9-10-20(19)31-16-17-7-3-1-4-8-17)14-21-23(29)27(24(30)32-21)15-22(28)26-11-5-2-6-12-26/h1,3-4,7-10,13-14H,2,5-6,11-12,15-16H2/b21-14-.
What are the key properties of (5Z)-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 562.43 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126388027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).