2-[(3E)-5-bromo-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]-N-(4-sulfamoylphenyl)acetamide

C19H13BrN4O5S3 — CID 50741380

IUPAC2-[(3E)-5-bromo-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]-N-(4-sulfamoylphenyl)acetamide
SMILESNS(=O)(=O)c1ccc(NC(=O)CN2C(=O)/C(=C3/SC(=S)NC3=O)c3cc(Br)ccc32)cc1
InChIInChI=1S/C19H13BrN4O5S3/c20-9-1-6-13-12(7-9)15(16-17(26)23-19(30)31-16)18(27)24(13)8-14(25)22-10-2-4-11(5-3-10)32(21,28)29/h1-7H,8H2,(H,22,25)(H2,21,28,29)(H,23,26,30)/b16-15+
InChIKeyFECTXNSGAHSAHM-FOCLMDBBSA-N
MW553.44 g/mol
LogP1.94
Rot. Bonds4

About 2-[(3E)-5-bromo-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]-N-(4-sulfamoylphenyl)acetamide

2-[(3E)-5-bromo-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 50741380) has the molecular formula C19H13BrN4O5S3 and a molecular weight of 553.44 g/mol. Its IUPAC name is 2-[(3E)-5-bromo-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3E)-5-bromo-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]-N-(4-sulfamoylphenyl)acetamide
PubChem CID50741380
Molecular FormulaC19H13BrN4O5S3
Molecular Weight553.44 g/mol
Exact Mass551.92
IUPAC Name2-[(3E)-5-bromo-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]-N-(4-sulfamoylphenyl)acetamide
SMILESNS(=O)(=O)c1ccc(NC(=O)CN2C(=O)/C(=C3/SC(=S)NC3=O)c3cc(Br)ccc32)cc1
InChIInChI=1S/C19H13BrN4O5S3/c20-9-1-6-13-12(7-9)15(16-17(26)23-19(30)31-16)18(27)24(13)8-14(25)22-10-2-4-11(5-3-10)32(21,28)29/h1-7H,8H2,(H,22,25)(H2,21,28,29)(H,23,26,30)/b16-15+
InChIKeyFECTXNSGAHSAHM-FOCLMDBBSA-N
XLogP1.94
TPSA138.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.44
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[(3E)-5-bromo-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]-N-(4-sulfamoylphenyl)acetamide with MolForge

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Related Compounds

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)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-5-bromo-2-oxoindol-1-yl]-N-(4-fluorophenyl)acetamide
CID 50741336
2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
CID 16634128
N-(2,4-dimethylphenyl)-2-[2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide
CID 5047146
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-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide
CID 16629315
2-[(3E)-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(4-methoxyphenyl)acetamide
CID 50741120
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-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)acetamide
CID 42052502
2-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-sulfamoylphenyl)acetamide
CID 16632921
5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione
CID 4737505
1-[4-[[5-bromo-1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea
CID 155536691

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-5-bromo-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]-N-(4-sulfamoylphenyl)acetamide?
The IUPAC name of 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) is 2-[(3E)-5-bromo-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]-N-(4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[(3E)-5-bromo-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]-N-(4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[(3E)-5-bromo-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]-N-(4-sulfamoylphenyl)acetamide is NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)/C(=C3/SC(=S)NC3=O)c3cc(Br)ccc32)cc1.
What is the InChIKey of 2-[(3E)-5-bromo-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]-N-(4-sulfamoylphenyl)acetamide?
The InChIKey is FECTXNSGAHSAHM-FOCLMDBBSA-N. The full InChI is InChI=1S/C19H13BrN4O5S3/c20-9-1-6-13-12(7-9)15(16-17(26)23-19(30)31-16)18(27)24(13)8-14(25)22-10-2-4-11(5-3-10)32(21,28)29/h1-7H,8H2,(H,22,25)(H2,21,28,29)(H,23,26,30)/b16-15+.
What are the key properties of 2-[(3E)-5-bromo-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]-N-(4-sulfamoylphenyl)acetamide?
2-[(3E)-5-bromo-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 553.44 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-5-bromo-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 50741380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).