methyl 2-[2,5-dimethyl-3-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate

C24H25N3O6S — CID 124665789

IUPACmethyl 2-[2,5-dimethyl-3-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1c(C)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c1C
InChIInChI=1S/C24H25N3O6S/c1-15-12-17(16(2)27(15)19-7-5-4-6-18(19)23(30)32-3)13-20-22(29)26(24(31)34-20)14-21(28)25-8-10-33-11-9-25/h4-7,12-13H,8-11,14H2,1-3H3/b20-13+
InChIKeyXHLBLRCQDYVGII-DEDYPNTBSA-N
MW483.55 g/mol
LogP2.78
Rot. Bonds5

About methyl 2-[2,5-dimethyl-3-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate

methyl 2-[2,5-dimethyl-3-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate (PubChem CID 124665789) has the molecular formula C24H25N3O6S and a molecular weight of 483.55 g/mol. Its IUPAC name is methyl 2-[2,5-dimethyl-3-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2,5-dimethyl-3-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate
PubChem CID124665789
Molecular FormulaC24H25N3O6S
Molecular Weight483.55 g/mol
Exact Mass483.15
IUPAC Namemethyl 2-[2,5-dimethyl-3-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1c(C)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c1C
InChIInChI=1S/C24H25N3O6S/c1-15-12-17(16(2)27(15)19-7-5-4-6-18(19)23(30)32-3)13-20-22(29)26(24(31)34-20)14-21(28)25-8-10-33-11-9-25/h4-7,12-13H,8-11,14H2,1-3H3/b20-13+
InChIKeyXHLBLRCQDYVGII-DEDYPNTBSA-N
XLogP2.78
TPSA98.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-[[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 3295408
(5E)-5-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 126131306
methyl 2-[3-[[3-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 4267050
methyl 3-[3-[(E)-[2,4-dioxo-3-(2-oxo-2-propan-2-yloxyethyl)-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate
CID 126114083
(5E)-5-[(2-bromophenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124664015
(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6164247
(5Z)-5-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 6144419
5-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 3940110
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4986106
(5E)-5-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126017574
ethyl 2-[(5E)-5-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641894
methyl 2-[(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642565

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,5-dimethyl-3-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 2-[2,5-dimethyl-3-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate (CID 124665789) is methyl 2-[2,5-dimethyl-3-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 2-[2,5-dimethyl-3-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 2-[2,5-dimethyl-3-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate is COC(=O)c1ccccc1-n1c(C)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c1C.
What is the InChIKey of methyl 2-[2,5-dimethyl-3-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate?
The InChIKey is XHLBLRCQDYVGII-DEDYPNTBSA-N. The full InChI is InChI=1S/C24H25N3O6S/c1-15-12-17(16(2)27(15)19-7-5-4-6-18(19)23(30)32-3)13-20-22(29)26(24(31)34-20)14-21(28)25-8-10-33-11-9-25/h4-7,12-13H,8-11,14H2,1-3H3/b20-13+.
What are the key properties of methyl 2-[2,5-dimethyl-3-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate?
methyl 2-[2,5-dimethyl-3-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate has a molecular weight of 483.55 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,5-dimethyl-3-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 124665789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).