5-(1-acetyl-2-oxoindol-3-ylidene)-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C20H14N2O4S2 — CID 1377817

IUPAC5-(1-acetyl-2-oxoindol-3-ylidene)-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccccc1N1C(=O)C(=C2C(=O)N(C(C)=O)c3ccccc32)SC1=S
InChIInChI=1S/C20H14N2O4S2/c1-11(23)21-13-8-4-3-7-12(13)16(18(21)24)17-19(25)22(20(27)28-17)14-9-5-6-10-15(14)26-2/h3-10H,1-2H3
InChIKeyWNVGDUKKSKPBKU-UHFFFAOYSA-N
MW410.48 g/mol
LogP3.36
Rot. Bonds2

About 5-(1-acetyl-2-oxoindol-3-ylidene)-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-(1-acetyl-2-oxoindol-3-ylidene)-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1377817) has the molecular formula C20H14N2O4S2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 5-(1-acetyl-2-oxoindol-3-ylidene)-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-(1-acetyl-2-oxoindol-3-ylidene)-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1377817
Molecular FormulaC20H14N2O4S2
Molecular Weight410.48 g/mol
Exact Mass410.04
IUPAC Name5-(1-acetyl-2-oxoindol-3-ylidene)-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccccc1N1C(=O)C(=C2C(=O)N(C(C)=O)c3ccccc32)SC1=S
InChIInChI=1S/C20H14N2O4S2/c1-11(23)21-13-8-4-3-7-12(13)16(18(21)24)17-19(25)22(20(27)28-17)14-9-5-6-10-15(14)26-2/h3-10H,1-2H3
InChIKeyWNVGDUKKSKPBKU-UHFFFAOYSA-N
XLogP3.36
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.36
H-Bond Donors ≤ 50
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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Related Compounds

(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6137087
(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-(2-ethoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18837526
2-[(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 3150764
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
methyl 2-[3-[3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate
CID 23791301
methyl 2-[(3Z)-3-[3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate
CID 19168276
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
5-(1-acetyl-2-oxoindol-3-ylidene)-4-sulfanylidene-1,3-thiazolidin-2-one
CID 23989969
methyl 2-[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 18841241
5-(1-benzyl-2-oxoindol-3-ylidene)-3-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4277154

Frequently Asked Questions

What is the IUPAC name of 5-(1-acetyl-2-oxoindol-3-ylidene)-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-(1-acetyl-2-oxoindol-3-ylidene)-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1377817) is 5-(1-acetyl-2-oxoindol-3-ylidene)-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-(1-acetyl-2-oxoindol-3-ylidene)-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-(1-acetyl-2-oxoindol-3-ylidene)-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccccc1N1C(=O)C(=C2C(=O)N(C(C)=O)c3ccccc32)SC1=S.
What is the InChIKey of 5-(1-acetyl-2-oxoindol-3-ylidene)-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WNVGDUKKSKPBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O4S2/c1-11(23)21-13-8-4-3-7-12(13)16(18(21)24)17-19(25)22(20(27)28-17)14-9-5-6-10-15(14)26-2/h3-10H,1-2H3.
What are the key properties of 5-(1-acetyl-2-oxoindol-3-ylidene)-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-(1-acetyl-2-oxoindol-3-ylidene)-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 410.48 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-acetyl-2-oxoindol-3-ylidene)-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1377817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).