2-[5-bromo-3-[(Z)-[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide

C21H24BrN3O4S — CID 126155093

IUPAC2-[5-bromo-3-[(Z)-[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)Cn1cc(/C=C2\SC(=O)N(CC(C)C)C2=O)c2cc(Br)ccc21
InChIInChI=1S/C21H24BrN3O4S/c1-13(2)10-25-20(27)18(30-21(25)28)8-14-11-24(12-19(26)23-6-7-29-3)17-5-4-15(22)9-16(14)17/h4-5,8-9,11,13H,6-7,10,12H2,1-3H3,(H,23,26)/b18-8-
InChIKeyRZSNQVFIBDAQIQ-LSCVHKIXSA-N
MW494.41 g/mol
LogP3.86
Rot. Bonds8

About 2-[5-bromo-3-[(Z)-[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide

2-[5-bromo-3-[(Z)-[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 126155093) has the molecular formula C21H24BrN3O4S and a molecular weight of 494.41 g/mol. Its IUPAC name is 2-[5-bromo-3-[(Z)-[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[5-bromo-3-[(Z)-[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
PubChem CID126155093
Molecular FormulaC21H24BrN3O4S
Molecular Weight494.41 g/mol
Exact Mass493.07
IUPAC Name2-[5-bromo-3-[(Z)-[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)Cn1cc(/C=C2\SC(=O)N(CC(C)C)C2=O)c2cc(Br)ccc21
InChIInChI=1S/C21H24BrN3O4S/c1-13(2)10-25-20(27)18(30-21(25)28)8-14-11-24(12-19(26)23-6-7-29-3)17-5-4-15(22)9-16(14)17/h4-5,8-9,11,13H,6-7,10,12H2,1-3H3,(H,23,26)/b18-8-
InChIKeyRZSNQVFIBDAQIQ-LSCVHKIXSA-N
XLogP3.86
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[5-bromo-3-[(Z)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 126134977
2-[5-bromo-3-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 126155336
(5Z)-5-[[5-bromo-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
CID 126135173
methyl 2-[5-bromo-3-[(Z)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
CID 126144494
2-[5-bromo-3-[(Z)-[4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
CID 126141321
(5Z)-5-[[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
CID 126141056
2-[5-bromo-3-[(Z)-[4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 126155078
(5Z)-5-[[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
CID 126145784
2-[5-bromo-3-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 126133648
2-[5-bromo-3-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 126142431
2-[5-bromo-3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 126155482
2-[5-bromo-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 44714140

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-3-[(Z)-[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[5-bromo-3-[(Z)-[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide (CID 126155093) is 2-[5-bromo-3-[(Z)-[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[5-bromo-3-[(Z)-[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[5-bromo-3-[(Z)-[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)Cn1cc(/C=C2\SC(=O)N(CC(C)C)C2=O)c2cc(Br)ccc21.
What is the InChIKey of 2-[5-bromo-3-[(Z)-[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is RZSNQVFIBDAQIQ-LSCVHKIXSA-N. The full InChI is InChI=1S/C21H24BrN3O4S/c1-13(2)10-25-20(27)18(30-21(25)28)8-14-11-24(12-19(26)23-6-7-29-3)17-5-4-15(22)9-16(14)17/h4-5,8-9,11,13H,6-7,10,12H2,1-3H3,(H,23,26)/b18-8-.
What are the key properties of 2-[5-bromo-3-[(Z)-[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide?
2-[5-bromo-3-[(Z)-[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 494.41 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-3-[(Z)-[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 126155093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).