2-[(3E)-5-bromo-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(4-sulfamoylphenyl)acetamide

C19H13BrN4O6S2 — CID 50741410

IUPAC2-[(3E)-5-bromo-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(4-sulfamoylphenyl)acetamide
SMILESNS(=O)(=O)c1ccc(NC(=O)CN2C(=O)/C(=C3/SC(=O)NC3=O)c3cc(Br)ccc32)cc1
InChIInChI=1S/C19H13BrN4O6S2/c20-9-1-6-13-12(7-9)15(16-17(26)23-19(28)31-16)18(27)24(13)8-14(25)22-10-2-4-11(5-3-10)32(21,29)30/h1-7H,8H2,(H,22,25)(H2,21,29,30)(H,23,26,28)/b16-15+
InChIKeyCQBGHQATYGCGJX-FOCLMDBBSA-N
MW537.37 g/mol
LogP1.78
Rot. Bonds4

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

2-[(3E)-5-bromo-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 50741410) has the molecular formula C19H13BrN4O6S2 and a molecular weight of 537.37 g/mol. Its IUPAC name is 2-[(3E)-5-bromo-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3E)-5-bromo-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(4-sulfamoylphenyl)acetamide
PubChem CID50741410
Molecular FormulaC19H13BrN4O6S2
Molecular Weight537.37 g/mol
Exact Mass535.95
IUPAC Name2-[(3E)-5-bromo-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(4-sulfamoylphenyl)acetamide
SMILESNS(=O)(=O)c1ccc(NC(=O)CN2C(=O)/C(=C3/SC(=O)NC3=O)c3cc(Br)ccc32)cc1
InChIInChI=1S/C19H13BrN4O6S2/c20-9-1-6-13-12(7-9)15(16-17(26)23-19(28)31-16)18(27)24(13)8-14(25)22-10-2-4-11(5-3-10)32(21,29)30/h1-7H,8H2,(H,22,25)(H2,21,29,30)(H,23,26,28)/b16-15+
InChIKeyCQBGHQATYGCGJX-FOCLMDBBSA-N
XLogP1.78
TPSA155.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.37
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-5-bromo-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[(3E)-5-bromo-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(4-sulfamoylphenyl)acetamide (CID 50741410) is 2-[(3E)-5-bromo-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[(3E)-5-bromo-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[(3E)-5-bromo-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(4-sulfamoylphenyl)acetamide is NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)/C(=C3/SC(=O)NC3=O)c3cc(Br)ccc32)cc1.
What is the InChIKey of 2-[(3E)-5-bromo-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(4-sulfamoylphenyl)acetamide?
The InChIKey is CQBGHQATYGCGJX-FOCLMDBBSA-N. The full InChI is InChI=1S/C19H13BrN4O6S2/c20-9-1-6-13-12(7-9)15(16-17(26)23-19(28)31-16)18(27)24(13)8-14(25)22-10-2-4-11(5-3-10)32(21,29)30/h1-7H,8H2,(H,22,25)(H2,21,29,30)(H,23,26,28)/b16-15+.
What are the key properties of 2-[(3E)-5-bromo-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(4-sulfamoylphenyl)acetamide?
2-[(3E)-5-bromo-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 537.37 g/mol, XLogP of 1.78, 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-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 50741410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).