ethyl 2-[5-[[1-(2-methylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C19H18N2O4S — CID 1209981

IUPACethyl 2-[5-[[1-(2-methylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)SC(=Cc2cccn2-c2ccccc2C)C1=O
InChIInChI=1S/C19H18N2O4S/c1-3-25-17(22)12-21-18(23)16(26-19(21)24)11-14-8-6-10-20(14)15-9-5-4-7-13(15)2/h4-11H,3,12H2,1-2H3
InChIKeySXBQIAAOJNMZID-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.39
Rot. Bonds5

About ethyl 2-[5-[[1-(2-methylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

ethyl 2-[5-[[1-(2-methylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 1209981) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is ethyl 2-[5-[[1-(2-methylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[[1-(2-methylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID1209981
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Nameethyl 2-[5-[[1-(2-methylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)SC(=Cc2cccn2-c2ccccc2C)C1=O
InChIInChI=1S/C19H18N2O4S/c1-3-25-17(22)12-21-18(23)16(26-19(21)24)11-14-8-6-10-20(14)15-9-5-4-7-13(15)2/h4-11H,3,12H2,1-2H3
InChIKeySXBQIAAOJNMZID-UHFFFAOYSA-N
XLogP3.39
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(5Z)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2288108
methyl 2-[(5Z)-5-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2178116
(5E)-5-[[1-(2,3-dimethylphenyl)pyrrol-2-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126242668
(5Z)-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 6103588
ethyl 2-[5-[(2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 75338987
ethyl 2-[5-[(3-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2914250
ethyl 2-[(5E)-5-[(3-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2286975
methyl 5-[[(5E)-5-[[1-(2,3-dimethylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 124555068
ethyl 2-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2288773
(5E)-5-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 6490289
ethyl 2-[(5E)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641608
tert-butyl 2-[5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 3947103

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[1-(2-methylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[5-[[1-(2-methylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 1209981) is ethyl 2-[5-[[1-(2-methylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[[1-(2-methylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-[[1-(2-methylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCOC(=O)CN1C(=O)SC(=Cc2cccn2-c2ccccc2C)C1=O.
What is the InChIKey of ethyl 2-[5-[[1-(2-methylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is SXBQIAAOJNMZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-3-25-17(22)12-21-18(23)16(26-19(21)24)11-14-8-6-10-20(14)15-9-5-4-7-13(15)2/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 2-[5-[[1-(2-methylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
ethyl 2-[5-[[1-(2-methylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 370.43 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[[1-(2-methylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 1209981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).