(5E)-3-(3-chlorophenyl)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

C24H16ClI2NO4S — CID 126219625

IUPAC(5E)-3-(3-chlorophenyl)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc(I)c1OCc1ccc(I)cc1
InChIInChI=1S/C24H16ClI2NO4S/c1-31-20-10-15(9-19(27)22(20)32-13-14-5-7-17(26)8-6-14)11-21-23(29)28(24(30)33-21)18-4-2-3-16(25)12-18/h2-12H,13H2,1H3/b21-11+
InChIKeyUTJRKUILZBQPIO-SRZZPIQSSA-N
MW703.72 g/mol
LogP7.38
Rot. Bonds6

About (5E)-3-(3-chlorophenyl)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(3-chlorophenyl)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126219625) has the molecular formula C24H16ClI2NO4S and a molecular weight of 703.72 g/mol. Its IUPAC name is (5E)-3-(3-chlorophenyl)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-(3-chlorophenyl)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126219625
Molecular FormulaC24H16ClI2NO4S
Molecular Weight703.72 g/mol
Exact Mass702.86
IUPAC Name(5E)-3-(3-chlorophenyl)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc(I)c1OCc1ccc(I)cc1
InChIInChI=1S/C24H16ClI2NO4S/c1-31-20-10-15(9-19(27)22(20)32-13-14-5-7-17(26)8-6-14)11-21-23(29)28(24(30)33-21)18-4-2-3-16(25)12-18/h2-12H,13H2,1H3/b21-11+
InChIKeyUTJRKUILZBQPIO-SRZZPIQSSA-N
XLogP7.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.72
LogP ≤ 57.38
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-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
CID 126223629
(5Z)-3-(3-chlorophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126215102
(5E)-3-(3-chlorophenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126219605
(5E)-3-[(4-chlorophenyl)methyl]-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126228791
(5E)-5-[[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126217573
(5E)-3-(3-chlorophenyl)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126215547
(5E)-3-(3-chlorophenyl)-5-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126215691
(5E)-3-(4-chlorophenyl)-5-[[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126200014
(5E)-3-(3-bromophenyl)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126199376
(5E)-5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126219330
(5E)-3-(4-chlorophenyl)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126197502
(5Z)-3-(3-chlorophenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126349605

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-chlorophenyl)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-(3-chlorophenyl)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126219625) is (5E)-3-(3-chlorophenyl)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-(3-chlorophenyl)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-(3-chlorophenyl)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc(I)c1OCc1ccc(I)cc1.
What is the InChIKey of (5E)-3-(3-chlorophenyl)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is UTJRKUILZBQPIO-SRZZPIQSSA-N. The full InChI is InChI=1S/C24H16ClI2NO4S/c1-31-20-10-15(9-19(27)22(20)32-13-14-5-7-17(26)8-6-14)11-21-23(29)28(24(30)33-21)18-4-2-3-16(25)12-18/h2-12H,13H2,1H3/b21-11+.
What are the key properties of (5E)-3-(3-chlorophenyl)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-(3-chlorophenyl)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 703.72 g/mol, XLogP of 7.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3-chlorophenyl)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126219625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).