2-[(3E)-3-(4-amino-2-oxo-1,3-thiazol-5-ylidene)-5-bromo-2-oxoindol-1-yl]-N-(2-methylphenyl)acetamide

C20H15BrN4O3S — CID 50741338

IUPAC2-[(3E)-3-(4-amino-2-oxo-1,3-thiazol-5-ylidene)-5-bromo-2-oxoindol-1-yl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CN1C(=O)/C(=C2/SC(=O)N=C2N)c2cc(Br)ccc21
InChIInChI=1S/C20H15BrN4O3S/c1-10-4-2-3-5-13(10)23-15(26)9-25-14-7-6-11(21)8-12(14)16(19(25)27)17-18(22)24-20(28)29-17/h2-8H,9H2,1H3,(H,23,26)(H2,22,24,28)/b17-16+
InChIKeyRFUGRKDJEGIPHD-WUKNDPDISA-N
MW471.34 g/mol
LogP3.68
Rot. Bonds3

About 2-[(3E)-3-(4-amino-2-oxo-1,3-thiazol-5-ylidene)-5-bromo-2-oxoindol-1-yl]-N-(2-methylphenyl)acetamide

2-[(3E)-3-(4-amino-2-oxo-1,3-thiazol-5-ylidene)-5-bromo-2-oxoindol-1-yl]-N-(2-methylphenyl)acetamide (PubChem CID 50741338) has the molecular formula C20H15BrN4O3S and a molecular weight of 471.34 g/mol. Its IUPAC name is 2-[(3E)-3-(4-amino-2-oxo-1,3-thiazol-5-ylidene)-5-bromo-2-oxoindol-1-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3E)-3-(4-amino-2-oxo-1,3-thiazol-5-ylidene)-5-bromo-2-oxoindol-1-yl]-N-(2-methylphenyl)acetamide
PubChem CID50741338
Molecular FormulaC20H15BrN4O3S
Molecular Weight471.34 g/mol
Exact Mass470.00
IUPAC Name2-[(3E)-3-(4-amino-2-oxo-1,3-thiazol-5-ylidene)-5-bromo-2-oxoindol-1-yl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CN1C(=O)/C(=C2/SC(=O)N=C2N)c2cc(Br)ccc21
InChIInChI=1S/C20H15BrN4O3S/c1-10-4-2-3-5-13(10)23-15(26)9-25-14-7-6-11(21)8-12(14)16(19(25)27)17-18(22)24-20(28)29-17/h2-8H,9H2,1H3,(H,23,26)(H2,22,24,28)/b17-16+
InChIKeyRFUGRKDJEGIPHD-WUKNDPDISA-N
XLogP3.68
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-5-bromo-2-oxoindol-1-yl]-N-(4-fluorophenyl)acetamide
CID 50741336
N-(2-methylphenyl)-2-[(3Z)-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide;methylsulfinylmethane
CID 163342519
2-[3-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2-methylphenyl)acetamide
CID 3534888
11-[5-[1-[2-(2-methylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 3757537
2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-2-oxoindol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 50741317
2-[(3E)-5-bromo-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(4-sulfamoylphenyl)acetamide
CID 50741410
2-[(3Z)-3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2-methylphenyl)acetamide
CID 6242801
N-(2,4-dimethylphenyl)-2-[2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide
CID 5047146
2-[(3E)-5-bromo-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]-N-(4-sulfamoylphenyl)acetamide
CID 50741380
3-[(5E)-5-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2060779
2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2-methylphenyl)acetamide
CID 137076775
[2-(2-methylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149309

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-3-(4-amino-2-oxo-1,3-thiazol-5-ylidene)-5-bromo-2-oxoindol-1-yl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[(3E)-3-(4-amino-2-oxo-1,3-thiazol-5-ylidene)-5-bromo-2-oxoindol-1-yl]-N-(2-methylphenyl)acetamide (CID 50741338) is 2-[(3E)-3-(4-amino-2-oxo-1,3-thiazol-5-ylidene)-5-bromo-2-oxoindol-1-yl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[(3E)-3-(4-amino-2-oxo-1,3-thiazol-5-ylidene)-5-bromo-2-oxoindol-1-yl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[(3E)-3-(4-amino-2-oxo-1,3-thiazol-5-ylidene)-5-bromo-2-oxoindol-1-yl]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)CN1C(=O)/C(=C2/SC(=O)N=C2N)c2cc(Br)ccc21.
What is the InChIKey of 2-[(3E)-3-(4-amino-2-oxo-1,3-thiazol-5-ylidene)-5-bromo-2-oxoindol-1-yl]-N-(2-methylphenyl)acetamide?
The InChIKey is RFUGRKDJEGIPHD-WUKNDPDISA-N. The full InChI is InChI=1S/C20H15BrN4O3S/c1-10-4-2-3-5-13(10)23-15(26)9-25-14-7-6-11(21)8-12(14)16(19(25)27)17-18(22)24-20(28)29-17/h2-8H,9H2,1H3,(H,23,26)(H2,22,24,28)/b17-16+.
What are the key properties of 2-[(3E)-3-(4-amino-2-oxo-1,3-thiazol-5-ylidene)-5-bromo-2-oxoindol-1-yl]-N-(2-methylphenyl)acetamide?
2-[(3E)-3-(4-amino-2-oxo-1,3-thiazol-5-ylidene)-5-bromo-2-oxoindol-1-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 471.34 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-3-(4-amino-2-oxo-1,3-thiazol-5-ylidene)-5-bromo-2-oxoindol-1-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 50741338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).