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

C19H12BrFN4O3S — CID 50741336

IUPAC2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-5-bromo-2-oxoindol-1-yl]-N-(4-fluorophenyl)acetamide
SMILESNC1=NC(=O)/C(=C2\C(=O)N(CC(=O)Nc3ccc(F)cc3)c3ccc(Br)cc32)S1
InChIInChI=1S/C19H12BrFN4O3S/c20-9-1-6-13-12(7-9)15(16-17(27)24-19(22)29-16)18(28)25(13)8-14(26)23-11-4-2-10(21)3-5-11/h1-7H,8H2,(H,23,26)(H2,22,24,27)/b16-15+
InChIKeyWHJQYBCXHRLXIW-FOCLMDBBSA-N
MW475.30 g/mol
LogP2.87
Rot. Bonds3

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

2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-5-bromo-2-oxoindol-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 50741336) has the molecular formula C19H12BrFN4O3S and a molecular weight of 475.30 g/mol. Its IUPAC name is 2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-5-bromo-2-oxoindol-1-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-5-bromo-2-oxoindol-1-yl]-N-(4-fluorophenyl)acetamide
PubChem CID50741336
Molecular FormulaC19H12BrFN4O3S
Molecular Weight475.30 g/mol
Exact Mass473.98
IUPAC Name2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-5-bromo-2-oxoindol-1-yl]-N-(4-fluorophenyl)acetamide
SMILESNC1=NC(=O)/C(=C2\C(=O)N(CC(=O)Nc3ccc(F)cc3)c3ccc(Br)cc32)S1
InChIInChI=1S/C19H12BrFN4O3S/c20-9-1-6-13-12(7-9)15(16-17(27)24-19(22)29-16)18(28)25(13)8-14(26)23-11-4-2-10(21)3-5-11/h1-7H,8H2,(H,23,26)(H2,22,24,27)/b16-15+
InChIKeyWHJQYBCXHRLXIW-FOCLMDBBSA-N
XLogP2.87
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.30
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-2-oxoindol-1-yl]-N-(4-chlorophenyl)acetamide
CID 50741405
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)acetamide
CID 42052502
2-[(3E)-5-bromo-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(4-sulfamoylphenyl)acetamide
CID 50741410
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
2-[(3E)-3-(4-amino-2-oxo-1,3-thiazol-5-ylidene)-5-bromo-2-oxoindol-1-yl]-N-(2-methylphenyl)acetamide
CID 50741338
2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-2-oxoindol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 50741317
N-(4-fluorophenyl)-2-[2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide
CID 1328026
3-[5-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 3751886
N-(4-fluorophenyl)-2-[2-oxo-3-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide
CID 3835633
N-(3-bromophenyl)-2-[(3E)-3-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)-2-oxoindol-1-yl]acetamide
CID 1341721
N-(4-fluorophenyl)-2-[2-oxo-3-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide
CID 3704438
2-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
CID 16629104

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-5-bromo-2-oxoindol-1-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-5-bromo-2-oxoindol-1-yl]-N-(4-fluorophenyl)acetamide (CID 50741336) is 2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-5-bromo-2-oxoindol-1-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-5-bromo-2-oxoindol-1-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-5-bromo-2-oxoindol-1-yl]-N-(4-fluorophenyl)acetamide is NC1=NC(=O)/C(=C2\C(=O)N(CC(=O)Nc3ccc(F)cc3)c3ccc(Br)cc32)S1.
What is the InChIKey of 2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-5-bromo-2-oxoindol-1-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is WHJQYBCXHRLXIW-FOCLMDBBSA-N. The full InChI is InChI=1S/C19H12BrFN4O3S/c20-9-1-6-13-12(7-9)15(16-17(27)24-19(22)29-16)18(28)25(13)8-14(26)23-11-4-2-10(21)3-5-11/h1-7H,8H2,(H,23,26)(H2,22,24,27)/b16-15+.
What are the key properties of 2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-5-bromo-2-oxoindol-1-yl]-N-(4-fluorophenyl)acetamide?
2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-5-bromo-2-oxoindol-1-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 475.30 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-5-bromo-2-oxoindol-1-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 50741336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).