5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione

C13H7BrN2O4S — CID 4737505

IUPAC5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione
SMILESCC(=O)N1C(=O)C(=C2SC(=O)NC2=O)c2cc(Br)ccc21
InChIInChI=1S/C13H7BrN2O4S/c1-5(17)16-8-3-2-6(14)4-7(8)9(12(16)19)10-11(18)15-13(20)21-10/h2-4H,1H3,(H,15,18,20)
InChIKeyBLOWYRARCAXHLG-UHFFFAOYSA-N
MW367.18 g/mol
LogP2.04
Rot. Bonds

About 5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione

5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione (PubChem CID 4737505) has the molecular formula C13H7BrN2O4S and a molecular weight of 367.18 g/mol. Its IUPAC name is 5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione
PubChem CID4737505
Molecular FormulaC13H7BrN2O4S
Molecular Weight367.18 g/mol
Exact Mass365.93
IUPAC Name5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione
SMILESCC(=O)N1C(=O)C(=C2SC(=O)NC2=O)c2cc(Br)ccc21
InChIInChI=1S/C13H7BrN2O4S/c1-5(17)16-8-3-2-6(14)4-7(8)9(12(16)19)10-11(18)15-13(20)21-10/h2-4H,1H3,(H,15,18,20)
InChIKeyBLOWYRARCAXHLG-UHFFFAOYSA-N
XLogP2.04
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.18
LogP ≤ 52.04
H-Bond Donors ≤ 51
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

5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-2-(3,5-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 135459637
5-(1-acetyl-2-oxoindol-3-ylidene)-4-sulfanylidene-1,3-thiazolidin-2-one
CID 23989969
2-[5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
CID 4737503
2-[(5Z)-5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
CID 6199635
2-[(3E)-5-bromo-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(4-sulfamoylphenyl)acetamide
CID 50741410
5-(1-acetyl-2-oxoindol-3-ylidene)-2-(3,5-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 135459648
5-(1-acetyl-2-oxoindol-3-ylidene)-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 135486639
(5Z)-5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135708587
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
(5-bromo-1,3-dioxoisoindol-2-yl) acetate
CID 177183657
3-[(3E)-5-chloro-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]propanenitrile
CID 18721881
1-(3,8-dibromo-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
CID 71513548

Frequently Asked Questions

What is the IUPAC name of 5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione (CID 4737505) is 5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione is CC(=O)N1C(=O)C(=C2SC(=O)NC2=O)c2cc(Br)ccc21.
What is the InChIKey of 5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione?
The InChIKey is BLOWYRARCAXHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrN2O4S/c1-5(17)16-8-3-2-6(14)4-7(8)9(12(16)19)10-11(18)15-13(20)21-10/h2-4H,1H3,(H,15,18,20).
What are the key properties of 5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione?
5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione has a molecular weight of 367.18 g/mol, XLogP of 2.04, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4737505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).