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

C21H16N2O3S2 — CID 6137087

IUPAC(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCc1ccc(N2C(=O)/C(=C3/C(=O)N(C(C)=O)c4ccccc43)SC2=S)cc1
InChIInChI=1S/C21H16N2O3S2/c1-3-13-8-10-14(11-9-13)23-20(26)18(28-21(23)27)17-15-6-4-5-7-16(15)22(12(2)24)19(17)25/h4-11H,3H2,1-2H3/b18-17-
InChIKeyGWKNWXHDECQBIQ-ZCXUNETKSA-N
MW408.50 g/mol
LogP3.92
Rot. Bonds2

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

(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6137087) has the molecular formula C21H16N2O3S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is (5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6137087
Molecular FormulaC21H16N2O3S2
Molecular Weight408.50 g/mol
Exact Mass408.06
IUPAC Name(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCc1ccc(N2C(=O)/C(=C3/C(=O)N(C(C)=O)c4ccccc43)SC2=S)cc1
InChIInChI=1S/C21H16N2O3S2/c1-3-13-8-10-14(11-9-13)23-20(26)18(28-21(23)27)17-15-6-4-5-7-16(15)22(12(2)24)19(17)25/h4-11H,3H2,1-2H3/b18-17-
InChIKeyGWKNWXHDECQBIQ-ZCXUNETKSA-N
XLogP3.92
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

5-(1-acetyl-2-oxoindol-3-ylidene)-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377817
3-[(5E)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 2046242
3-[(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 2046245
2-[(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 3150764
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
(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-(2-ethoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18837526
(5Z)-5-(1-heptyl-2-oxoindol-3-ylidene)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19165116
5-(1-acetyl-2-oxoindol-3-ylidene)-4-sulfanylidene-1,3-thiazolidin-2-one
CID 23989969
methyl 2-[(3Z)-3-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate
CID 19168275
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
3-(4-methylphenyl)-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4267809

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6137087) is (5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCc1ccc(N2C(=O)/C(=C3/C(=O)N(C(C)=O)c4ccccc43)SC2=S)cc1.
What is the InChIKey of (5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is GWKNWXHDECQBIQ-ZCXUNETKSA-N. The full InChI is InChI=1S/C21H16N2O3S2/c1-3-13-8-10-14(11-9-13)23-20(26)18(28-21(23)27)17-15-6-4-5-7-16(15)22(12(2)24)19(17)25/h4-11H,3H2,1-2H3/b18-17-.
What are the key properties of (5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 408.50 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6137087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).