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

C16H11N2O5S2- — CID 2046245

IUPAC3-[(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESCC(=O)N1C(=O)/C(=C2\SC(=S)N(CCC(=O)[O-])C2=O)c2ccccc21
InChIInChI=1S/C16H12N2O5S2/c1-8(19)18-10-5-3-2-4-9(10)12(14(18)22)13-15(23)17(16(24)25-13)7-6-11(20)21/h2-5H,6-7H2,1H3,(H,20,21)/p-1/b13-12-
InChIKeyLTMPIYCQDDRSGD-SEYXRHQNSA-M
MW375.41 g/mol
LogP0.29
Rot. Bonds3

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

3-[(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (PubChem CID 2046245) has the molecular formula C16H11N2O5S2- and a molecular weight of 375.41 g/mol. Its IUPAC name is 3-[(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Name3-[(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
PubChem CID2046245
Molecular FormulaC16H11N2O5S2-
Molecular Weight375.41 g/mol
Exact Mass375.01
IUPAC Name3-[(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESCC(=O)N1C(=O)/C(=C2\SC(=S)N(CCC(=O)[O-])C2=O)c2ccccc21
InChIInChI=1S/C16H12N2O5S2/c1-8(19)18-10-5-3-2-4-9(10)12(14(18)22)13-15(23)17(16(24)25-13)7-6-11(20)21/h2-5H,6-7H2,1H3,(H,20,21)/p-1/b13-12-
InChIKeyLTMPIYCQDDRSGD-SEYXRHQNSA-M
XLogP0.29
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 50.29
H-Bond Donors ≤ 50
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'}

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Related Compounds

3-[(5E)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 2046242
6-[(5E)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 2046238
6-[(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 2046241
4-[[2-[5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 4757107
2-[(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 3150764
(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6137087
5-(1-acetyl-2-oxoindol-3-ylidene)-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377817
4-[(5E)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 2130942
2-[(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-amino-5-oxopentanoic acid
CID 18841666
5-(1-acetyl-2-oxoindol-3-ylidene)-4-sulfanylidene-1,3-thiazolidin-2-one
CID 23989969
3-butyl-5-(1-heptyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4258630
5-(1-methyl-2-oxoindol-3-ylidene)-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3778809

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of 3-[(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (CID 2046245) is 3-[(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for 3-[(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for 3-[(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is CC(=O)N1C(=O)/C(=C2\SC(=S)N(CCC(=O)[O-])C2=O)c2ccccc21.
What is the InChIKey of 3-[(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is LTMPIYCQDDRSGD-SEYXRHQNSA-M. The full InChI is InChI=1S/C16H12N2O5S2/c1-8(19)18-10-5-3-2-4-9(10)12(14(18)22)13-15(23)17(16(24)25-13)7-6-11(20)21/h2-5H,6-7H2,1H3,(H,20,21)/p-1/b13-12-.
What are the key properties of 3-[(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
3-[(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 375.41 g/mol, XLogP of 0.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 2046245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).