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

C24H22N2O6S2 — CID 57489722

IUPAC(5Z)-5-[[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(OC)c(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(/C=C3\SC(=O)NC3=O)c2C)c1
InChIInChI=1S/C24H22N2O6S2/c1-14-16(12-22-23(27)25-24(28)33-22)11-19(15-5-8-18(9-6-15)34(4,29)30)26(14)20-13-17(31-2)7-10-21(20)32-3/h5-13H,1-4H3,(H,25,27,28)/b22-12-
InChIKeyDUHRJVBVBUISMD-UUYOSTAYSA-N
MW498.58 g/mol
LogP4.20
Rot. Bonds6

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

(5Z)-5-[[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 57489722) has the molecular formula C24H22N2O6S2 and a molecular weight of 498.58 g/mol. Its IUPAC name is (5Z)-5-[[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID57489722
Molecular FormulaC24H22N2O6S2
Molecular Weight498.58 g/mol
Exact Mass498.09
IUPAC Name(5Z)-5-[[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(OC)c(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(/C=C3\SC(=O)NC3=O)c2C)c1
InChIInChI=1S/C24H22N2O6S2/c1-14-16(12-22-23(27)25-24(28)33-22)11-19(15-5-8-18(9-6-15)34(4,29)30)26(14)20-13-17(31-2)7-10-21(20)32-3/h5-13H,1-4H3,(H,25,27,28)/b22-12-
InChIKeyDUHRJVBVBUISMD-UUYOSTAYSA-N
XLogP4.20
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.20
H-Bond Donors ≤ 51
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-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 57489722) is (5Z)-5-[[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is COc1ccc(OC)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-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is DUHRJVBVBUISMD-UUYOSTAYSA-N. The full InChI is InChI=1S/C24H22N2O6S2/c1-14-16(12-22-23(27)25-24(28)33-22)11-19(15-5-8-18(9-6-15)34(4,29)30)26(14)20-13-17(31-2)7-10-21(20)32-3/h5-13H,1-4H3,(H,25,27,28)/b22-12-.
What are the key properties of (5Z)-5-[[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 498.58 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 57489722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).