3-[(5E)-5-(5-bromo-1-hexyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C20H21BrN2O4S2 — CID 2142578

IUPAC3-[(5E)-5-(5-bromo-1-hexyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESCCCCCCN1C(=O)/C(=C2/SC(=S)N(CCC(=O)O)C2=O)c2cc(Br)ccc21
InChIInChI=1S/C20H21BrN2O4S2/c1-2-3-4-5-9-22-14-7-6-12(21)11-13(14)16(18(22)26)17-19(27)23(20(28)29-17)10-8-15(24)25/h6-7,11H,2-5,8-10H2,1H3,(H,24,25)/b17-16+
InChIKeyHRBBWJLUABYFCD-WUKNDPDISA-N
MW497.44 g/mol
LogP4.42
Rot. Bonds8

About 3-[(5E)-5-(5-bromo-1-hexyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[(5E)-5-(5-bromo-1-hexyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 2142578) has the molecular formula C20H21BrN2O4S2 and a molecular weight of 497.44 g/mol. Its IUPAC name is 3-[(5E)-5-(5-bromo-1-hexyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5E)-5-(5-bromo-1-hexyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID2142578
Molecular FormulaC20H21BrN2O4S2
Molecular Weight497.44 g/mol
Exact Mass496.01
IUPAC Name3-[(5E)-5-(5-bromo-1-hexyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESCCCCCCN1C(=O)/C(=C2/SC(=S)N(CCC(=O)O)C2=O)c2cc(Br)ccc21
InChIInChI=1S/C20H21BrN2O4S2/c1-2-3-4-5-9-22-14-7-6-12(21)11-13(14)16(18(22)26)17-19(27)23(20(28)29-17)10-8-15(24)25/h6-7,11H,2-5,8-10H2,1H3,(H,24,25)/b17-16+
InChIKeyHRBBWJLUABYFCD-WUKNDPDISA-N
XLogP4.42
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.44
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 3850101
(5Z)-5-(5-bromo-1-hexyl-2-oxoindol-3-ylidene)-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6156830
3-benzyl-5-(5-bromo-2-oxo-1-pentylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4669350
(5Z)-5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2139233
(5E)-5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2060201
3-[5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1394233
5-(5-bromo-2-oxo-1-pentylindol-3-ylidene)-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3720567
(5E)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2060217
(5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6177287
3-butyl-5-(1-heptyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4258630
5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4081011
5-(1-ethyl-2-oxoindol-3-ylidene)-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3595720

Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-5-(5-bromo-1-hexyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 3-[(5E)-5-(5-bromo-1-hexyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 2142578) is 3-[(5E)-5-(5-bromo-1-hexyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(5E)-5-(5-bromo-1-hexyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(5E)-5-(5-bromo-1-hexyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is CCCCCCN1C(=O)/C(=C2/SC(=S)N(CCC(=O)O)C2=O)c2cc(Br)ccc21.
What is the InChIKey of 3-[(5E)-5-(5-bromo-1-hexyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is HRBBWJLUABYFCD-WUKNDPDISA-N. The full InChI is InChI=1S/C20H21BrN2O4S2/c1-2-3-4-5-9-22-14-7-6-12(21)11-13(14)16(18(22)26)17-19(27)23(20(28)29-17)10-8-15(24)25/h6-7,11H,2-5,8-10H2,1H3,(H,24,25)/b17-16+.
What are the key properties of 3-[(5E)-5-(5-bromo-1-hexyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
3-[(5E)-5-(5-bromo-1-hexyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 497.44 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E)-5-(5-bromo-1-hexyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 2142578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).