butyl 4-[2,5-dimethyl-3-[(Z)-[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate

C25H30N2O4S — CID 126131558

IUPACbutyl 4-[2,5-dimethyl-3-[(Z)-[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate
SMILESCCCCOC(=O)c1ccc(-n2c(C)cc(/C=C3\SC(=O)N(CC(C)C)C3=O)c2C)cc1
InChIInChI=1S/C25H30N2O4S/c1-6-7-12-31-24(29)19-8-10-21(11-9-19)27-17(4)13-20(18(27)5)14-22-23(28)26(15-16(2)3)25(30)32-22/h8-11,13-14,16H,6-7,12,15H2,1-5H3/b22-14-
InChIKeyDPYLADLOUPFUDD-HMAPJEAMSA-N
MW454.59 g/mol
LogP5.74
Rot. Bonds8

About butyl 4-[2,5-dimethyl-3-[(Z)-[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate

butyl 4-[2,5-dimethyl-3-[(Z)-[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate (PubChem CID 126131558) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is butyl 4-[2,5-dimethyl-3-[(Z)-[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namebutyl 4-[2,5-dimethyl-3-[(Z)-[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate
PubChem CID126131558
Molecular FormulaC25H30N2O4S
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC Namebutyl 4-[2,5-dimethyl-3-[(Z)-[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate
SMILESCCCCOC(=O)c1ccc(-n2c(C)cc(/C=C3\SC(=O)N(CC(C)C)C3=O)c2C)cc1
InChIInChI=1S/C25H30N2O4S/c1-6-7-12-31-24(29)19-8-10-21(11-9-19)27-17(4)13-20(18(27)5)14-22-23(28)26(15-16(2)3)25(30)32-22/h8-11,13-14,16H,6-7,12,15H2,1-5H3/b22-14-
InChIKeyDPYLADLOUPFUDD-HMAPJEAMSA-N
XLogP5.74
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.59
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[3-[(Z)-(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126137289
butyl 4-[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126138045
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
ethyl 4-[3-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126138203
butyl 4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate
CID 2280392
methyl 4-[3-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126234238
(5Z)-5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
CID 126149747
4-[3-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide
CID 126142714
2-methylpropyl 2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126222866
propan-2-yl 2-[(5E)-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126111835
ethyl 2-[(5E)-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642622
methyl 4-[3-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126025042

Frequently Asked Questions

What is the IUPAC name of butyl 4-[2,5-dimethyl-3-[(Z)-[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate?
The IUPAC name of butyl 4-[2,5-dimethyl-3-[(Z)-[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate (CID 126131558) is butyl 4-[2,5-dimethyl-3-[(Z)-[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate.
What is the SMILES notation for butyl 4-[2,5-dimethyl-3-[(Z)-[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate?
The canonical SMILES for butyl 4-[2,5-dimethyl-3-[(Z)-[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate is CCCCOC(=O)c1ccc(-n2c(C)cc(/C=C3\SC(=O)N(CC(C)C)C3=O)c2C)cc1.
What is the InChIKey of butyl 4-[2,5-dimethyl-3-[(Z)-[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate?
The InChIKey is DPYLADLOUPFUDD-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H30N2O4S/c1-6-7-12-31-24(29)19-8-10-21(11-9-19)27-17(4)13-20(18(27)5)14-22-23(28)26(15-16(2)3)25(30)32-22/h8-11,13-14,16H,6-7,12,15H2,1-5H3/b22-14-.
What are the key properties of butyl 4-[2,5-dimethyl-3-[(Z)-[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate?
butyl 4-[2,5-dimethyl-3-[(Z)-[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate has a molecular weight of 454.59 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[2,5-dimethyl-3-[(Z)-[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 126131558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).