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

C23H26N2O4S — CID 126131396

IUPACethyl 2-[3-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)c2ccccc21
InChIInChI=1S/C23H26N2O4S/c1-2-29-21(26)15-24-14-17(18-10-6-7-11-19(18)24)12-20-22(27)25(23(28)30-20)13-16-8-4-3-5-9-16/h6-7,10-12,14,16H,2-5,8-9,13,15H2,1H3/b20-12+
InChIKeyBYRGAYJZFWOLPR-UDWIEESQSA-N
MW426.54 g/mol
LogP4.82
Rot. Bonds6

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

ethyl 2-[3-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate (PubChem CID 126131396) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is ethyl 2-[3-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
PubChem CID126131396
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Nameethyl 2-[3-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)c2ccccc21
InChIInChI=1S/C23H26N2O4S/c1-2-29-21(26)15-24-14-17(18-10-6-7-11-19(18)24)12-20-22(27)25(23(28)30-20)13-16-8-4-3-5-9-16/h6-7,10-12,14,16H,2-5,8-9,13,15H2,1H3/b20-12+
InChIKeyBYRGAYJZFWOLPR-UDWIEESQSA-N
XLogP4.82
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.82
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'}

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

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Related Compounds

ethyl 2-[3-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
CID 2920880
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-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
CID 3917280
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
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
(5E)-3-(cyclohexylmethyl)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126131698
ethyl 2-[3-[(Z)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
CID 126154279
methyl 2-[5-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 3650688
ethyl 2-[3-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]indol-1-yl]acetate
CID 126103370
2-[3-[[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
CID 4518452
ethyl 2-[3-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
CID 126143601

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate (CID 126131396) is ethyl 2-[3-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate is CCOC(=O)Cn1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)c2ccccc21.
What is the InChIKey of ethyl 2-[3-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate?
The InChIKey is BYRGAYJZFWOLPR-UDWIEESQSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-2-29-21(26)15-24-14-17(18-10-6-7-11-19(18)24)12-20-22(27)25(23(28)30-20)13-16-8-4-3-5-9-16/h6-7,10-12,14,16H,2-5,8-9,13,15H2,1H3/b20-12+.
What are the key properties of ethyl 2-[3-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate?
ethyl 2-[3-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate has a molecular weight of 426.54 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate is sourced from PubChem (CID 126131396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).