methyl 3-[3-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate

C26H30N2O4S — CID 126146434

IUPACmethyl 3-[3-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(-n2c(C)cc(/C=C3/SC(=O)N(CC4CCCCC4)C3=O)c2C)c1
InChIInChI=1S/C26H30N2O4S/c1-16-10-11-20(25(30)32-4)13-22(16)28-17(2)12-21(18(28)3)14-23-24(29)27(26(31)33-23)15-19-8-6-5-7-9-19/h10-14,19H,5-9,15H2,1-4H3/b23-14+
InChIKeyDZMNQPZJJDVHOS-OEAKJJBVSA-N
MW466.60 g/mol
LogP5.81
Rot. Bonds5

About methyl 3-[3-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate

methyl 3-[3-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate (PubChem CID 126146434) has the molecular formula C26H30N2O4S and a molecular weight of 466.60 g/mol. Its IUPAC name is methyl 3-[3-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[3-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate
PubChem CID126146434
Molecular FormulaC26H30N2O4S
Molecular Weight466.60 g/mol
Exact Mass466.19
IUPAC Namemethyl 3-[3-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(-n2c(C)cc(/C=C3/SC(=O)N(CC4CCCCC4)C3=O)c2C)c1
InChIInChI=1S/C26H30N2O4S/c1-16-10-11-20(25(30)32-4)13-22(16)28-17(2)12-21(18(28)3)14-23-24(29)27(26(31)33-23)15-19-8-6-5-7-9-19/h10-14,19H,5-9,15H2,1-4H3/b23-14+
InChIKeyDZMNQPZJJDVHOS-OEAKJJBVSA-N
XLogP5.81
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.60
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze methyl 3-[3-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate with MolForge

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Related Compounds

methyl 3-[2,5-dimethyl-3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]-4-methylbenzoate
CID 21376947
(5E)-3-(cyclohexylmethyl)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126149646
methyl 4-[3-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126234238
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
methyl 3-[3-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate
CID 126148006
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]benzoate
CID 126110337
(5E)-3-(cyclohexylmethyl)-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126135295
methyl 3-[2,5-dimethyl-3-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]-4-methylbenzoate
CID 126251577
ethyl 4-[3-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126138203
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
methyl (4Z)-1-cyclohexyl-4-[[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126022563
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate?
The IUPAC name of methyl 3-[3-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate (CID 126146434) is methyl 3-[3-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[3-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate?
The canonical SMILES for methyl 3-[3-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate is COC(=O)c1ccc(C)c(-n2c(C)cc(/C=C3/SC(=O)N(CC4CCCCC4)C3=O)c2C)c1.
What is the InChIKey of methyl 3-[3-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate?
The InChIKey is DZMNQPZJJDVHOS-OEAKJJBVSA-N. The full InChI is InChI=1S/C26H30N2O4S/c1-16-10-11-20(25(30)32-4)13-22(16)28-17(2)12-21(18(28)3)14-23-24(29)27(26(31)33-23)15-19-8-6-5-7-9-19/h10-14,19H,5-9,15H2,1-4H3/b23-14+.
What are the key properties of methyl 3-[3-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate?
methyl 3-[3-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate has a molecular weight of 466.60 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate is sourced from PubChem (CID 126146434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).