6-[(5E)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

C19H18N2O5S2 — CID 2046238

IUPAC6-[(5E)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
SMILESCC(=O)N1C(=O)/C(=C2/SC(=S)N(CCCCCC(=O)O)C2=O)c2ccccc21
InChIInChI=1S/C19H18N2O5S2/c1-11(22)21-13-8-5-4-7-12(13)15(17(21)25)16-18(26)20(19(27)28-16)10-6-2-3-9-14(23)24/h4-5,7-8H,2-3,6,9-10H2,1H3,(H,23,24)/b16-15+
InChIKeyGEJDJQUOSYPYEE-FOCLMDBBSA-N
MW418.50 g/mol
LogP2.80
Rot. Bonds6

About 6-[(5E)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

6-[(5E)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 2046238) has the molecular formula C19H18N2O5S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 6-[(5E)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(5E)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
PubChem CID2046238
Molecular FormulaC19H18N2O5S2
Molecular Weight418.50 g/mol
Exact Mass418.07
IUPAC Name6-[(5E)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
SMILESCC(=O)N1C(=O)/C(=C2/SC(=S)N(CCCCCC(=O)O)C2=O)c2ccccc21
InChIInChI=1S/C19H18N2O5S2/c1-11(22)21-13-8-5-4-7-12(13)15(17(21)25)16-18(26)20(19(27)28-16)10-6-2-3-9-14(23)24/h4-5,7-8H,2-3,6,9-10H2,1H3,(H,23,24)/b16-15+
InChIKeyGEJDJQUOSYPYEE-FOCLMDBBSA-N
XLogP2.80
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

6-[(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 2046241
3-[(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 2046245
3-[(5E)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 2046242
acetic acid;tetrakis(11-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid)
CID 163330447
acetic acid;4-[(5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 45047430
11-[5-[1-[2-(2-methylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 3757537
acetic acid;11-[5-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 75086704
6-[(5E)-4-oxo-5-[2-oxo-1-[2-oxo-2-(2-phenylethylamino)ethyl]indol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 44786026
4-[[2-[5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 4757107
5-(1-methyl-2-oxoindol-3-ylidene)-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3778809
3-butyl-5-(1-heptyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4258630
5-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 11079439

Frequently Asked Questions

What is the IUPAC name of 6-[(5E)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
The IUPAC name of 6-[(5E)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 2046238) is 6-[(5E)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.
What is the SMILES notation for 6-[(5E)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
The canonical SMILES for 6-[(5E)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is CC(=O)N1C(=O)/C(=C2/SC(=S)N(CCCCCC(=O)O)C2=O)c2ccccc21.
What is the InChIKey of 6-[(5E)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
The InChIKey is GEJDJQUOSYPYEE-FOCLMDBBSA-N. The full InChI is InChI=1S/C19H18N2O5S2/c1-11(22)21-13-8-5-4-7-12(13)15(17(21)25)16-18(26)20(19(27)28-16)10-6-2-3-9-14(23)24/h4-5,7-8H,2-3,6,9-10H2,1H3,(H,23,24)/b16-15+.
What are the key properties of 6-[(5E)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
6-[(5E)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 418.50 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5E)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 2046238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).