(5Z)-5-[[5-[1-(4-chlorophenyl)-4,5-diphenylimidazol-2-yl]-2-hydroxy-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

C32H22ClN3O4S — CID 155928309

IUPAC(5Z)-5-[[5-[1-(4-chlorophenyl)-4,5-diphenylimidazol-2-yl]-2-hydroxy-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccc(Cl)cc2)cc(/C=C2\SC(=O)NC2=O)c1O
InChIInChI=1S/C32H22ClN3O4S/c1-40-25-17-22(16-21(29(25)37)18-26-31(38)35-32(39)41-26)30-34-27(19-8-4-2-5-9-19)28(20-10-6-3-7-11-20)36(30)24-14-12-23(33)13-15-24/h2-18,37H,1H3,(H,35,38,39)/b26-18-
InChIKeyHWMBIEARFGWHFO-ITYLOYPMSA-N
MW580.07 g/mol
LogP7.56
Rot. Bonds6

About (5Z)-5-[[5-[1-(4-chlorophenyl)-4,5-diphenylimidazol-2-yl]-2-hydroxy-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[5-[1-(4-chlorophenyl)-4,5-diphenylimidazol-2-yl]-2-hydroxy-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 155928309) has the molecular formula C32H22ClN3O4S and a molecular weight of 580.07 g/mol. Its IUPAC name is (5Z)-5-[[5-[1-(4-chlorophenyl)-4,5-diphenylimidazol-2-yl]-2-hydroxy-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[5-[1-(4-chlorophenyl)-4,5-diphenylimidazol-2-yl]-2-hydroxy-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID155928309
Molecular FormulaC32H22ClN3O4S
Molecular Weight580.07 g/mol
Exact Mass579.10
IUPAC Name(5Z)-5-[[5-[1-(4-chlorophenyl)-4,5-diphenylimidazol-2-yl]-2-hydroxy-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccc(Cl)cc2)cc(/C=C2\SC(=O)NC2=O)c1O
InChIInChI=1S/C32H22ClN3O4S/c1-40-25-17-22(16-21(29(25)37)18-26-31(38)35-32(39)41-26)30-34-27(19-8-4-2-5-9-19)28(20-10-6-3-7-11-20)36(30)24-14-12-23(33)13-15-24/h2-18,37H,1H3,(H,35,38,39)/b26-18-
InChIKeyHWMBIEARFGWHFO-ITYLOYPMSA-N
XLogP7.56
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.07
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-[1-(4-chlorophenyl)-4,5-diphenylimidazol-2-yl]-2-hydroxy-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[5-[1-(4-chlorophenyl)-4,5-diphenylimidazol-2-yl]-2-hydroxy-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 155928309) is (5Z)-5-[[5-[1-(4-chlorophenyl)-4,5-diphenylimidazol-2-yl]-2-hydroxy-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[5-[1-(4-chlorophenyl)-4,5-diphenylimidazol-2-yl]-2-hydroxy-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[5-[1-(4-chlorophenyl)-4,5-diphenylimidazol-2-yl]-2-hydroxy-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccc(Cl)cc2)cc(/C=C2\SC(=O)NC2=O)c1O.
What is the InChIKey of (5Z)-5-[[5-[1-(4-chlorophenyl)-4,5-diphenylimidazol-2-yl]-2-hydroxy-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is HWMBIEARFGWHFO-ITYLOYPMSA-N. The full InChI is InChI=1S/C32H22ClN3O4S/c1-40-25-17-22(16-21(29(25)37)18-26-31(38)35-32(39)41-26)30-34-27(19-8-4-2-5-9-19)28(20-10-6-3-7-11-20)36(30)24-14-12-23(33)13-15-24/h2-18,37H,1H3,(H,35,38,39)/b26-18-.
What are the key properties of (5Z)-5-[[5-[1-(4-chlorophenyl)-4,5-diphenylimidazol-2-yl]-2-hydroxy-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[5-[1-(4-chlorophenyl)-4,5-diphenylimidazol-2-yl]-2-hydroxy-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 580.07 g/mol, XLogP of 7.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-[1-(4-chlorophenyl)-4,5-diphenylimidazol-2-yl]-2-hydroxy-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 155928309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).