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

C23H20N2O6S2 — CID 154537083

IUPAC(5Z)-5-[[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(O)c(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(/C=C3\SC(=O)NC3=O)c2C)c1
InChIInChI=1S/C23H20N2O6S2/c1-13-15(11-21-22(27)24-23(28)32-21)10-18(14-4-7-17(8-5-14)33(3,29)30)25(13)19-12-16(31-2)6-9-20(19)26/h4-12,26H,1-3H3,(H,24,27,28)/b21-11-
InChIKeyYTARBXFHQZRSGX-NHDPSOOVSA-N
MW484.56 g/mol
LogP3.89
Rot. Bonds5

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

(5Z)-5-[[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 154537083) has the molecular formula C23H20N2O6S2 and a molecular weight of 484.56 g/mol. Its IUPAC name is (5Z)-5-[[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)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-methylsulfonylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID154537083
Molecular FormulaC23H20N2O6S2
Molecular Weight484.56 g/mol
Exact Mass484.08
IUPAC Name(5Z)-5-[[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(O)c(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(/C=C3\SC(=O)NC3=O)c2C)c1
InChIInChI=1S/C23H20N2O6S2/c1-13-15(11-21-22(27)24-23(28)32-21)10-18(14-4-7-17(8-5-14)33(3,29)30)25(13)19-12-16(31-2)6-9-20(19)26/h4-12,26H,1-3H3,(H,24,27,28)/b21-11-
InChIKeyYTARBXFHQZRSGX-NHDPSOOVSA-N
XLogP3.89
TPSA114.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)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-methylsulfonylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 154537083) is (5Z)-5-[[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)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-methylsulfonylphenyl)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-methylsulfonylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is COc1ccc(O)c(-n2c(-c3ccc(S(C)(=O)=O)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-methylsulfonylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is YTARBXFHQZRSGX-NHDPSOOVSA-N. The full InChI is InChI=1S/C23H20N2O6S2/c1-13-15(11-21-22(27)24-23(28)32-21)10-18(14-4-7-17(8-5-14)33(3,29)30)25(13)19-12-16(31-2)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-methylsulfonylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 484.56 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 154537083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).