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

C20H16N4O3S — CID 18842713

IUPAC(2E,5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
SMILESCC(=O)N1C(=O)/C(=C2\S/C(=N/c3cccc(C)n3)N(C)C2=O)c2ccccc21
InChIInChI=1S/C20H16N4O3S/c1-11-7-6-10-15(21-11)22-20-23(3)19(27)17(28-20)16-13-8-4-5-9-14(13)24(12(2)25)18(16)26/h4-10H,1-3H3/b17-16-,22-20+
InChIKeyQRPYAHBGBQAZDZ-RXFRRRPYSA-N
MW392.44 g/mol
LogP2.89
Rot. Bonds1

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

(2E,5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one (PubChem CID 18842713) has the molecular formula C20H16N4O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is (2E,5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-methyl-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-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
PubChem CID18842713
Molecular FormulaC20H16N4O3S
Molecular Weight392.44 g/mol
Exact Mass392.09
IUPAC Name(2E,5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
SMILESCC(=O)N1C(=O)/C(=C2\S/C(=N/c3cccc(C)n3)N(C)C2=O)c2ccccc21
InChIInChI=1S/C20H16N4O3S/c1-11-7-6-10-15(21-11)22-20-23(3)19(27)17(28-20)16-13-8-4-5-9-14(13)24(12(2)25)18(16)26/h4-10H,1-3H3/b17-16-,22-20+
InChIKeyQRPYAHBGBQAZDZ-RXFRRRPYSA-N
XLogP2.89
TPSA82.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.89
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-pyridin-2-ylimino-1,3-thiazolidin-4-one
CID 18841787
(2E,5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
CID 18842816
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
(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-prop-2-enyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
CID 18842404
5-(1-acetyl-2-oxoindol-3-ylidene)-4-sulfanylidene-1,3-thiazolidin-2-one
CID 23989969
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
5-(1-acetyl-2-oxoindol-3-ylidene)-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 135486639
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
(2E,5Z)-5-[(2-fluorophenyl)methylidene]-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
CID 18842695
2-[(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 3150764

Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-methyl-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-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one (CID 18842713) is (2E,5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-methyl-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-methyl-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-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one is CC(=O)N1C(=O)/C(=C2\S/C(=N/c3cccc(C)n3)N(C)C2=O)c2ccccc21.
What is the InChIKey of (2E,5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one?
The InChIKey is QRPYAHBGBQAZDZ-RXFRRRPYSA-N. The full InChI is InChI=1S/C20H16N4O3S/c1-11-7-6-10-15(21-11)22-20-23(3)19(27)17(28-20)16-13-8-4-5-9-14(13)24(12(2)25)18(16)26/h4-10H,1-3H3/b17-16-,22-20+.
What are the key properties of (2E,5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one?
(2E,5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one has a molecular weight of 392.44 g/mol, XLogP of 2.89, 1 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-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 18842713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).