N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C23H19N3O5S — CID 1229513

IUPACN-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)c2ccccc2n1C
InChIInChI=1S/C23H19N3O5S/c1-13-16(15-5-3-4-6-17(15)25(13)2)10-20-22(28)26(23(29)32-20)11-21(27)24-14-7-8-18-19(9-14)31-12-30-18/h3-10H,11-12H2,1-2H3,(H,24,27)/b20-10-
InChIKeyXQGRXDCOLAMDRJ-JMIUGGIZSA-N
MW449.49 g/mol
LogP3.89
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 1229513) has the molecular formula C23H19N3O5S and a molecular weight of 449.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID1229513
Molecular FormulaC23H19N3O5S
Molecular Weight449.49 g/mol
Exact Mass449.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)c2ccccc2n1C
InChIInChI=1S/C23H19N3O5S/c1-13-16(15-5-3-4-6-17(15)25(13)2)10-20-22(28)26(23(29)32-20)11-21(27)24-14-7-8-18-19(9-14)31-12-30-18/h3-10H,11-12H2,1-2H3,(H,24,27)/b20-10-
InChIKeyXQGRXDCOLAMDRJ-JMIUGGIZSA-N
XLogP3.89
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-(3,4-Dimethoxyanilino)-1-(2,3-dimethylindol-1-yl)ethanone
CID 845354
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CID 701694
N-(1,3-benzodioxol-5-yl)-2-{5-[(1-ethyl-1H-indol-3-yl)methylene]-2,4-dioxo-1,3-thiazolidin-3-yl}acetamide
CID 1808893
N-(1,3-benzodioxol-5-yl)-2-indol-1-ylacetamide
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N-(1,3-benzodioxol-5-yl)-2-(1-propylindol-3-yl)sulfanylacetamide
CID 4128565
N-(1,3-benzodioxol-5-yl)-2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-2-oxoacetamide
CID 7162288
2-(1,3-benzodioxol-5-ylamino)-N'-[(1Z)-(2-methyl-1H-indol-3-yl)methylene]acetohydrazide
CID 135517021
2-[3-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
CID 1366401
N-(1,3-benzodioxol-5-yl)-2-{5-[(1-methyl-1H-indol-3-yl)methylene]-2,4-dioxo-1,3-thiazolidin-3-yl}acetamide
CID 1229516
N-(1,3-benzodioxol-5-yl)-2-{5-[(1-isopropyl-1H-indol-3-yl)methylene]-2,4-dioxo-1,3-thiazolidin-3-yl}acetamide
CID 1797452
N-acetyl-N-1,3-benzodioxol-5-yltryptophanamide
CID 2965171
N-(1,3-benzodioxol-5-yl)-2-(1-methylindol-3-yl)sulfanylacetamide
CID 4051686

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 1229513) is N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is Cc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)c2ccccc2n1C.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is XQGRXDCOLAMDRJ-JMIUGGIZSA-N. The full InChI is InChI=1S/C23H19N3O5S/c1-13-16(15-5-3-4-6-17(15)25(13)2)10-20-22(28)26(23(29)32-20)11-21(27)24-14-7-8-18-19(9-14)31-12-30-18/h3-10H,11-12H2,1-2H3,(H,24,27)/b20-10-.
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 449.49 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 1229513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).