(5Z)-5-[[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

C23H20N2O4S2 — CID 142938411

IUPAC(5Z)-5-[[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(O)c(-n2c(-c3ccc(SC)cc3)cc(/C=C3\SC(=O)NC3=O)c2C)c1
InChIInChI=1S/C23H20N2O4S2/c1-13-15(11-21-22(27)24-23(28)31-21)10-18(14-4-7-17(30-3)8-5-14)25(13)19-12-16(29-2)6-9-20(19)26/h4-12,26H,1-3H3,(H,24,27,28)/b21-11-
InChIKeyUWSNMBOVVBNOLC-NHDPSOOVSA-N
MW452.56 g/mol
LogP5.21
Rot. Bonds5

About (5Z)-5-[[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 142938411) has the molecular formula C23H20N2O4S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is (5Z)-5-[[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID142938411
Molecular FormulaC23H20N2O4S2
Molecular Weight452.56 g/mol
Exact Mass452.09
IUPAC Name(5Z)-5-[[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(O)c(-n2c(-c3ccc(SC)cc3)cc(/C=C3\SC(=O)NC3=O)c2C)c1
InChIInChI=1S/C23H20N2O4S2/c1-13-15(11-21-22(27)24-23(28)31-21)10-18(14-4-7-17(30-3)8-5-14)25(13)19-12-16(29-2)6-9-20(19)26/h4-12,26H,1-3H3,(H,24,27,28)/b21-11-
InChIKeyUWSNMBOVVBNOLC-NHDPSOOVSA-N
XLogP5.21
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5Z)-5-[[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

1-(2,5-dimethoxyphenyl)-2-methyl-5-[4-(methylsulfonyl)phenyl]-1H-pyrrole
CID 5210323
(5Z)-5-[[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 57489722
5-[[1-(2,5-Dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 76542792
S-[(Z)-1-[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfinylphenyl)pyrrol-3-yl]-3-oxoprop-1-en-2-yl] N-methylcarbamothioate
CID 142223665
[2-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]-4-methoxyphenyl]oxidanium
CID 154537082
(5Z)-5-[[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 154537083

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 142938411) is (5Z)-5-[[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is COc1ccc(O)c(-n2c(-c3ccc(SC)cc3)cc(/C=C3\SC(=O)NC3=O)c2C)c1.
What is the InChIKey of (5Z)-5-[[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is UWSNMBOVVBNOLC-NHDPSOOVSA-N. The full InChI is InChI=1S/C23H20N2O4S2/c1-13-15(11-21-22(27)24-23(28)31-21)10-18(14-4-7-17(30-3)8-5-14)25(13)19-12-16(29-2)6-9-20(19)26/h4-12,26H,1-3H3,(H,24,27,28)/b21-11-.
What are the key properties of (5Z)-5-[[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 452.56 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 142938411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).