(5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione

C19H15I2NO3S — CID 124665298

IUPAC(5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1c(I)cc(I)cc1/C=C1/SC(=O)N(Cc2cccc(C)c2)C1=O
InChIInChI=1S/C19H15I2NO3S/c1-11-4-3-5-12(6-11)10-22-18(23)16(26-19(22)24)8-13-7-14(20)9-15(21)17(13)25-2/h3-9H,10H2,1-2H3/b16-8+
InChIKeyIIWKBGNSDFKEKR-LZYBPNLTSA-N
MW591.21 g/mol
LogP5.45
Rot. Bonds4

About (5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 124665298) has the molecular formula C19H15I2NO3S and a molecular weight of 591.21 g/mol. Its IUPAC name is (5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID124665298
Molecular FormulaC19H15I2NO3S
Molecular Weight591.21 g/mol
Exact Mass590.89
IUPAC Name(5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1c(I)cc(I)cc1/C=C1/SC(=O)N(Cc2cccc(C)c2)C1=O
InChIInChI=1S/C19H15I2NO3S/c1-11-4-3-5-12(6-11)10-22-18(23)16(26-19(22)24)8-13-7-14(20)9-15(21)17(13)25-2/h3-9H,10H2,1-2H3/b16-8+
InChIKeyIIWKBGNSDFKEKR-LZYBPNLTSA-N
XLogP5.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.21
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'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)-3-[(3,4-dichlorophenyl)methyl]-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124666695
(5E)-5-[(2-fluorophenyl)methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124665221
propan-2-yl 2-[(5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641859
(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126226632
(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126257734
(5E)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 124666594
(5E)-5-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124665265
(5E)-3-[(3-bromophenyl)methyl]-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126162636
methyl 2-[2-ethoxy-6-iodo-4-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 124665427
(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124665499
(5Z)-3-[(3-methylphenyl)methyl]-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126257559
(5E)-3-[(3-methylphenyl)methyl]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124665417

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 124665298) is (5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione is COc1c(I)cc(I)cc1/C=C1/SC(=O)N(Cc2cccc(C)c2)C1=O.
What is the InChIKey of (5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is IIWKBGNSDFKEKR-LZYBPNLTSA-N. The full InChI is InChI=1S/C19H15I2NO3S/c1-11-4-3-5-12(6-11)10-22-18(23)16(26-19(22)24)8-13-7-14(20)9-15(21)17(13)25-2/h3-9H,10H2,1-2H3/b16-8+.
What are the key properties of (5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 591.21 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124665298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).