N-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]acetamide

C25H23N3O5S — CID 126356677

IUPACN-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]acetamide
SMILESCCCN1C(=O)S/C(=C\c2c(C)n(CC(=O)Nc3ccc4c(c3)OCO4)c3ccccc23)C1=O
InChIInChI=1S/C25H23N3O5S/c1-3-10-27-24(30)22(34-25(27)31)12-18-15(2)28(19-7-5-4-6-17(18)19)13-23(29)26-16-8-9-20-21(11-16)33-14-32-20/h4-9,11-12H,3,10,13-14H2,1-2H3,(H,26,29)/b22-12-
InChIKeyVBDRLVBZDJCXNN-UUYOSTAYSA-N
MW477.54 g/mol
LogP4.76
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]acetamide (PubChem CID 126356677) has the molecular formula C25H23N3O5S and a molecular weight of 477.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]acetamide
PubChem CID126356677
Molecular FormulaC25H23N3O5S
Molecular Weight477.54 g/mol
Exact Mass477.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]acetamide
SMILESCCCN1C(=O)S/C(=C\c2c(C)n(CC(=O)Nc3ccc4c(c3)OCO4)c3ccccc23)C1=O
InChIInChI=1S/C25H23N3O5S/c1-3-10-27-24(30)22(34-25(27)31)12-18-15(2)28(19-7-5-4-6-17(18)19)13-23(29)26-16-8-9-20-21(11-16)33-14-32-20/h4-9,11-12H,3,10,13-14H2,1-2H3,(H,26,29)/b22-12-
InChIKeyVBDRLVBZDJCXNN-UUYOSTAYSA-N
XLogP4.76
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.76
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

butyl 2-[(5Z)-5-[[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126350537
N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
CID 126349034
N-(1,3-benzodioxol-5-yl)-2-[3-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetamide
CID 126347809
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126213060
N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 126358685
N-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-[3-(4-bromo-3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetamide
CID 126364661
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126182076
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
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
N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]indol-1-yl]acetamide
CID 126351476
2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 126167529
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126213479

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]acetamide (CID 126356677) is N-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]acetamide is CCCN1C(=O)S/C(=C\c2c(C)n(CC(=O)Nc3ccc4c(c3)OCO4)c3ccccc23)C1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]acetamide?
The InChIKey is VBDRLVBZDJCXNN-UUYOSTAYSA-N. The full InChI is InChI=1S/C25H23N3O5S/c1-3-10-27-24(30)22(34-25(27)31)12-18-15(2)28(19-7-5-4-6-17(18)19)13-23(29)26-16-8-9-20-21(11-16)33-14-32-20/h4-9,11-12H,3,10,13-14H2,1-2H3,(H,26,29)/b22-12-.
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]acetamide has a molecular weight of 477.54 g/mol, XLogP of 4.76, 6 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-[3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]acetamide is sourced from PubChem (CID 126356677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).