[2-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]-4-methoxyphenyl]oxidanium

C23H21N2O6S2+ — CID 154537082

IUPAC[2-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]-4-methoxyphenyl]oxidanium
SMILESCOc1ccc([OH2+])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)/p+1/b21-11-
InChIKeyYTARBXFHQZRSGX-NHDPSOOVSA-O
MW485.56 g/mol
LogP3.63
Rot. Bonds5

About [2-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]-4-methoxyphenyl]oxidanium

[2-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]-4-methoxyphenyl]oxidanium (PubChem CID 154537082) has the molecular formula C23H21N2O6S2+ and a molecular weight of 485.56 g/mol. Its IUPAC name is [2-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]-4-methoxyphenyl]oxidanium.

Molecular Properties

Compound Name[2-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]-4-methoxyphenyl]oxidanium
PubChem CID154537082
Molecular FormulaC23H21N2O6S2+
Molecular Weight485.56 g/mol
Exact Mass485.08
IUPAC Name[2-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]-4-methoxyphenyl]oxidanium
SMILESCOc1ccc([OH2+])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)/p+1/b21-11-
InChIKeyYTARBXFHQZRSGX-NHDPSOOVSA-O
XLogP3.63
TPSA117.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]-4-methoxyphenyl]oxidanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
5-[(2,5-dimethoxyphenyl)-[2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87897762
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
(5Z)-5-[[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 142938411
(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 [2-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]-4-methoxyphenyl]oxidanium?
The IUPAC name of [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) is [2-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]-4-methoxyphenyl]oxidanium.
What is the SMILES notation for [2-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]-4-methoxyphenyl]oxidanium?
The canonical SMILES for [2-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]-4-methoxyphenyl]oxidanium is COc1ccc([OH2+])c(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(/C=C3\SC(=O)NC3=O)c2C)c1.
What is the InChIKey of [2-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]-4-methoxyphenyl]oxidanium?
The InChIKey is YTARBXFHQZRSGX-NHDPSOOVSA-O. 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)/p+1/b21-11-.
What are the key properties of [2-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]-4-methoxyphenyl]oxidanium?
[2-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]-4-methoxyphenyl]oxidanium has a molecular weight of 485.56 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]-4-methoxyphenyl]oxidanium is sourced from PubChem (CID 154537082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).