methyl 2-[(5Z)-5-[[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C24H19N3O7S — CID 6523217

IUPACmethyl 2-[(5Z)-5-[[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)S/C(=C\c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3ccccc23)C1=O
InChIInChI=1S/C24H19N3O7S/c1-32-22(29)12-27-23(30)20(35-24(27)31)8-14-10-26(17-5-3-2-4-16(14)17)11-21(28)25-15-6-7-18-19(9-15)34-13-33-18/h2-10H,11-13H2,1H3,(H,25,28)/b20-8-
InChIKeyKJUBHDPHIVWPDM-ZBKNUEDVSA-N
MW493.50 g/mol
LogP3.22
Rot. Bonds6

About methyl 2-[(5Z)-5-[[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

methyl 2-[(5Z)-5-[[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 6523217) has the molecular formula C24H19N3O7S and a molecular weight of 493.50 g/mol. Its IUPAC name is methyl 2-[(5Z)-5-[[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5Z)-5-[[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID6523217
Molecular FormulaC24H19N3O7S
Molecular Weight493.50 g/mol
Exact Mass493.09
IUPAC Namemethyl 2-[(5Z)-5-[[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)S/C(=C\c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3ccccc23)C1=O
InChIInChI=1S/C24H19N3O7S/c1-32-22(29)12-27-23(30)20(35-24(27)31)8-14-10-26(17-5-3-2-4-16(14)17)11-21(28)25-15-6-7-18-19(9-15)34-13-33-18/h2-10H,11-13H2,1H3,(H,25,28)/b20-8-
InChIKeyKJUBHDPHIVWPDM-ZBKNUEDVSA-N
XLogP3.22
TPSA116.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[(5Z)-5-[[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 126279380
2-[5-[[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 3890291
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126210558
methyl 2-[3-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
CID 126131893
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126163375
2-[3-[[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
CID 4518452
2-[(5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 126203964
N-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 126338557
methyl 2-[5-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 3650688
N-(1,3-benzodioxol-5-yl)-2-[3-[(E)-[3-(3-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 126336197
2-[3-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
CID 126154244
methyl 2-chloro-5-[[2-[(5Z)-5-[(1-ethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126350663

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5Z)-5-[[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(5Z)-5-[[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 6523217) is methyl 2-[(5Z)-5-[[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(5Z)-5-[[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(5Z)-5-[[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is COC(=O)CN1C(=O)S/C(=C\c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3ccccc23)C1=O.
What is the InChIKey of methyl 2-[(5Z)-5-[[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is KJUBHDPHIVWPDM-ZBKNUEDVSA-N. The full InChI is InChI=1S/C24H19N3O7S/c1-32-22(29)12-27-23(30)20(35-24(27)31)8-14-10-26(17-5-3-2-4-16(14)17)11-21(28)25-15-6-7-18-19(9-15)34-13-33-18/h2-10H,11-13H2,1H3,(H,25,28)/b20-8-.
What are the key properties of methyl 2-[(5Z)-5-[[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
methyl 2-[(5Z)-5-[[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 493.50 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5Z)-5-[[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 6523217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).