2-[(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C16H12N2O5S2 — CID 3150764

IUPAC2-[(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESCC(=O)N1C(=O)/C(=C2\SC(=S)N(C(C)C(=O)O)C2=O)c2ccccc21
InChIInChI=1S/C16H12N2O5S2/c1-7(15(22)23)17-14(21)12(25-16(17)24)11-9-5-3-4-6-10(9)18(8(2)19)13(11)20/h3-7H,1-2H3,(H,22,23)/b12-11-
InChIKeyZDPSKPCXGLOTDE-QXMHVHEDSA-N
MW376.42 g/mol
LogP1.62
Rot. Bonds2

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

2-[(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 3150764) has the molecular formula C16H12N2O5S2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 2-[(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID3150764
Molecular FormulaC16H12N2O5S2
Molecular Weight376.42 g/mol
Exact Mass376.02
IUPAC Name2-[(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESCC(=O)N1C(=O)/C(=C2\SC(=S)N(C(C)C(=O)O)C2=O)c2ccccc21
InChIInChI=1S/C16H12N2O5S2/c1-7(15(22)23)17-14(21)12(25-16(17)24)11-9-5-3-4-6-10(9)18(8(2)19)13(11)20/h3-7H,1-2H3,(H,22,23)/b12-11-
InChIKeyZDPSKPCXGLOTDE-QXMHVHEDSA-N
XLogP1.62
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 2-[(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 3150764) is 2-[(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 2-[(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is CC(=O)N1C(=O)/C(=C2\SC(=S)N(C(C)C(=O)O)C2=O)c2ccccc21.
What is the InChIKey of 2-[(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is ZDPSKPCXGLOTDE-QXMHVHEDSA-N. The full InChI is InChI=1S/C16H12N2O5S2/c1-7(15(22)23)17-14(21)12(25-16(17)24)11-9-5-3-4-6-10(9)18(8(2)19)13(11)20/h3-7H,1-2H3,(H,22,23)/b12-11-.
What are the key properties of 2-[(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
2-[(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 376.42 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 3150764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).