ethyl 2-[3-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate

C19H18N2O4S — CID 2920880

IUPACethyl 2-[3-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
SMILESC=CCN1C(=O)SC(=Cc2cn(CC(=O)OCC)c3ccccc23)C1=O
InChIInChI=1S/C19H18N2O4S/c1-3-9-21-18(23)16(26-19(21)24)10-13-11-20(12-17(22)25-4-2)15-8-6-5-7-14(13)15/h3,5-8,10-11H,1,4,9,12H2,2H3
InChIKeyBRWNBNYZUGWHKR-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.43
Rot. Bonds6

About ethyl 2-[3-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate

ethyl 2-[3-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate (PubChem CID 2920880) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is ethyl 2-[3-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
PubChem CID2920880
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Nameethyl 2-[3-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
SMILESC=CCN1C(=O)SC(=Cc2cn(CC(=O)OCC)c3ccccc23)C1=O
InChIInChI=1S/C19H18N2O4S/c1-3-9-21-18(23)16(26-19(21)24)10-13-11-20(12-17(22)25-4-2)15-8-6-5-7-14(13)15/h3,5-8,10-11H,1,4,9,12H2,2H3
InChIKeyBRWNBNYZUGWHKR-UHFFFAOYSA-N
XLogP3.43
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
CID 126144469
ethyl 2-[3-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
CID 126131396
ethyl 2-[3-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
CID 126028191
ethyl (2R)-2-[(5E)-5-[[1-(2-ethoxy-2-oxoethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126017557
ethyl 2-[3-[(Z)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
CID 126154279
2-[3-[[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
CID 4518452
methyl 2-[5-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 3650688
(5E)-5-[(1-methylindol-3-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 1301236
ethyl 2-[3-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
CID 126143601
methyl 2-[3-[[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
CID 3895925
ethane;ethyl 2-(3-ethenylindol-1-yl)acetate
CID 145169068
(5E)-3-ethyl-5-[(1-ethylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1210323

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate (CID 2920880) is ethyl 2-[3-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate is C=CCN1C(=O)SC(=Cc2cn(CC(=O)OCC)c3ccccc23)C1=O.
What is the InChIKey of ethyl 2-[3-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate?
The InChIKey is BRWNBNYZUGWHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-3-9-21-18(23)16(26-19(21)24)10-13-11-20(12-17(22)25-4-2)15-8-6-5-7-14(13)15/h3,5-8,10-11H,1,4,9,12H2,2H3.
What are the key properties of ethyl 2-[3-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate?
ethyl 2-[3-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate has a molecular weight of 370.43 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate is sourced from PubChem (CID 2920880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).