4-[2,5-dimethyl-3-[(E)-[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid

C24H19N3O6S — CID 124667102

IUPAC4-[2,5-dimethyl-3-[(E)-[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESCc1cc(/C=C2/SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)c(C)n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H19N3O6S/c1-14-11-18(15(2)26(14)19-9-7-16(8-10-19)23(29)30)12-21-22(28)25(24(31)34-21)13-17-5-3-4-6-20(17)27(32)33/h3-12H,13H2,1-2H3,(H,29,30)/b21-12+
InChIKeyCXRPUJXJWSXJQX-CIAFOILYSA-N
MW477.50 g/mol
LogP4.94
Rot. Bonds6

About 4-[2,5-dimethyl-3-[(E)-[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid

4-[2,5-dimethyl-3-[(E)-[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid (PubChem CID 124667102) has the molecular formula C24H19N3O6S and a molecular weight of 477.50 g/mol. Its IUPAC name is 4-[2,5-dimethyl-3-[(E)-[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2,5-dimethyl-3-[(E)-[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
PubChem CID124667102
Molecular FormulaC24H19N3O6S
Molecular Weight477.50 g/mol
Exact Mass477.10
IUPAC Name4-[2,5-dimethyl-3-[(E)-[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESCc1cc(/C=C2/SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)c(C)n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H19N3O6S/c1-14-11-18(15(2)26(14)19-9-7-16(8-10-19)23(29)30)12-21-22(28)25(24(31)34-21)13-17-5-3-4-6-20(17)27(32)33/h3-12H,13H2,1-2H3,(H,29,30)/b21-12+
InChIKeyCXRPUJXJWSXJQX-CIAFOILYSA-N
XLogP4.94
TPSA122.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-[2,5-dimethyl-3-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 18773428
2-[[(5E)-5-[[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126179647
2-[[(5E)-5-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126178365
4-[3-[(E)-[3-(2-butoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 126215248
5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 3937373
(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124664934
2-[[(5E)-5-[[1-[4-[(2-cyanophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126178228
3-[[5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
CID 3330725
methyl 2-[(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642565
(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667235
4-[3-[[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 4518931
(5E)-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21376583

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dimethyl-3-[(E)-[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[2,5-dimethyl-3-[(E)-[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid (CID 124667102) is 4-[2,5-dimethyl-3-[(E)-[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[2,5-dimethyl-3-[(E)-[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[2,5-dimethyl-3-[(E)-[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid is Cc1cc(/C=C2/SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)c(C)n1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2,5-dimethyl-3-[(E)-[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The InChIKey is CXRPUJXJWSXJQX-CIAFOILYSA-N. The full InChI is InChI=1S/C24H19N3O6S/c1-14-11-18(15(2)26(14)19-9-7-16(8-10-19)23(29)30)12-21-22(28)25(24(31)34-21)13-17-5-3-4-6-20(17)27(32)33/h3-12H,13H2,1-2H3,(H,29,30)/b21-12+.
What are the key properties of 4-[2,5-dimethyl-3-[(E)-[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
4-[2,5-dimethyl-3-[(E)-[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 477.50 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dimethyl-3-[(E)-[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 124667102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).