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

C24H22N2O6S2 — CID 87897762

IUPAC5-[(2,5-dimethoxyphenyl)-[2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(OC)c(C(=C2SC(=O)NC2=O)c2cc(-c3ccc(S(C)(=O)=O)cc3)[nH]c2C)c1
InChIInChI=1S/C24H22N2O6S2/c1-13-17(12-19(25-13)14-5-8-16(9-6-14)34(4,29)30)21(22-23(27)26-24(28)33-22)18-11-15(31-2)7-10-20(18)32-3/h5-12,25H,1-4H3,(H,26,27,28)
InChIKeyHUMQIELIWOHSRX-UHFFFAOYSA-N
MW498.58 g/mol
LogP4.15
Rot. Bonds6

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

5-[(2,5-dimethoxyphenyl)-[2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 87897762) has the molecular formula C24H22N2O6S2 and a molecular weight of 498.58 g/mol. Its IUPAC name is 5-[(2,5-dimethoxyphenyl)-[2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(2,5-dimethoxyphenyl)-[2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID87897762
Molecular FormulaC24H22N2O6S2
Molecular Weight498.58 g/mol
Exact Mass498.09
IUPAC Name5-[(2,5-dimethoxyphenyl)-[2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(OC)c(C(=C2SC(=O)NC2=O)c2cc(-c3ccc(S(C)(=O)=O)cc3)[nH]c2C)c1
InChIInChI=1S/C24H22N2O6S2/c1-13-17(12-19(25-13)14-5-8-16(9-6-14)34(4,29)30)21(22-23(27)26-24(28)33-22)18-11-15(31-2)7-10-20(18)32-3/h5-12,25H,1-4H3,(H,26,27,28)
InChIKeyHUMQIELIWOHSRX-UHFFFAOYSA-N
XLogP4.15
TPSA114.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.15
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 5-[(2,5-dimethoxyphenyl)-[2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(2,5-dimethoxyphenyl)-[2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 87897762) is 5-[(2,5-dimethoxyphenyl)-[2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(2,5-dimethoxyphenyl)-[2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(2,5-dimethoxyphenyl)-[2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is COc1ccc(OC)c(C(=C2SC(=O)NC2=O)c2cc(-c3ccc(S(C)(=O)=O)cc3)[nH]c2C)c1.
What is the InChIKey of 5-[(2,5-dimethoxyphenyl)-[2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is HUMQIELIWOHSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O6S2/c1-13-17(12-19(25-13)14-5-8-16(9-6-14)34(4,29)30)21(22-23(27)26-24(28)33-22)18-11-15(31-2)7-10-20(18)32-3/h5-12,25H,1-4H3,(H,26,27,28).
What are the key properties of 5-[(2,5-dimethoxyphenyl)-[2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[(2,5-dimethoxyphenyl)-[2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 498.58 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethoxyphenyl)-[2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87897762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).