(2E,5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one

C21H18N4O3S — CID 18842816

IUPAC(2E,5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C2/C(=O)N(C(C)=O)c3ccccc32)S/C1=N/c1cccc(C)n1
InChIInChI=1S/C21H18N4O3S/c1-4-24-20(28)18(29-21(24)23-16-11-7-8-12(2)22-16)17-14-9-5-6-10-15(14)25(13(3)26)19(17)27/h5-11H,4H2,1-3H3/b18-17-,23-21+
InChIKeyGBRHLLXZDSTLPI-CEEBWYBOSA-N
MW406.47 g/mol
LogP3.28
Rot. Bonds2

About (2E,5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one

(2E,5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one (PubChem CID 18842816) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is (2E,5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
PubChem CID18842816
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name(2E,5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C2/C(=O)N(C(C)=O)c3ccccc32)S/C1=N/c1cccc(C)n1
InChIInChI=1S/C21H18N4O3S/c1-4-24-20(28)18(29-21(24)23-16-11-7-8-12(2)22-16)17-14-9-5-6-10-15(14)25(13(3)26)19(17)27/h5-11H,4H2,1-3H3/b18-17-,23-21+
InChIKeyGBRHLLXZDSTLPI-CEEBWYBOSA-N
XLogP3.28
TPSA82.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
CID 18842713
2-[(3Z)-3-[(2E)-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
CID 18842817
(2E,5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-methyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
CID 18841787
(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-prop-2-enyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
CID 18842404
(2E,5Z)-3-ethyl-5-[1-(4-methoxyphenyl)ethylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
CID 18842835
3-[(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 2046245
(2E,5Z)-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
CID 18842834
(2E,5E)-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 18842792
3-[(5E)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 2046242
(2E,5Z)-3-ethyl-5-(1-methyl-2-oxoindol-3-ylidene)-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one
CID 18845370
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

Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one (CID 18842816) is (2E,5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C2/C(=O)N(C(C)=O)c3ccccc32)S/C1=N/c1cccc(C)n1.
What is the InChIKey of (2E,5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one?
The InChIKey is GBRHLLXZDSTLPI-CEEBWYBOSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-4-24-20(28)18(29-21(24)23-16-11-7-8-12(2)22-16)17-14-9-5-6-10-15(14)25(13(3)26)19(17)27/h5-11H,4H2,1-3H3/b18-17-,23-21+.
What are the key properties of (2E,5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one?
(2E,5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one has a molecular weight of 406.47 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 18842816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).