3-(4-methylphenyl)-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C21H16N2O2S2 — CID 4267809

IUPAC3-(4-methylphenyl)-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)C(=C2SC(=S)N(c3ccc(C)cc3)C2=O)c2ccccc21
InChIInChI=1S/C21H16N2O2S2/c1-3-12-22-16-7-5-4-6-15(16)17(19(22)24)18-20(25)23(21(26)27-18)14-10-8-13(2)9-11-14/h3-11H,1,12H2,2H3
InChIKeyAFWYZTHLYOCCPU-UHFFFAOYSA-N
MW392.51 g/mol
LogP4.30
Rot. Bonds3

About 3-(4-methylphenyl)-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

3-(4-methylphenyl)-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4267809) has the molecular formula C21H16N2O2S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4267809
Molecular FormulaC21H16N2O2S2
Molecular Weight392.51 g/mol
Exact Mass392.07
IUPAC Name3-(4-methylphenyl)-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)C(=C2SC(=S)N(c3ccc(C)cc3)C2=O)c2ccccc21
InChIInChI=1S/C21H16N2O2S2/c1-3-12-22-16-7-5-4-6-15(16)17(19(22)24)18-20(25)23(21(26)27-18)14-10-8-13(2)9-11-14/h3-11H,1,12H2,2H3
InChIKeyAFWYZTHLYOCCPU-UHFFFAOYSA-N
XLogP4.30
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-heptyl-2-oxoindol-3-ylidene)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19165116
methyl 2-[(3Z)-3-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate
CID 19168275
3-(2,5-dimethoxyphenyl)-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5214770
5-[1-[[bis(prop-2-enyl)amino]methyl]-2-oxoindol-3-ylidene]-3-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4141021
(3E)-3-(2-oxo-1-prop-2-enylindol-3-ylidene)-1-prop-2-enylindol-2-one
CID 102050008
(5Z)-3-(2,4-dimethylphenyl)-2-(2,4-dimethylphenyl)imino-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-1,3-thiazolidin-4-one
CID 26366093
2-[3-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
CID 5155956
(5Z)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6889157
(5Z)-3-(4-methoxyphenyl)-5-[2-oxo-1-(piperidin-1-ylmethyl)indol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6274587
5-[1-(diethylaminomethyl)-2-oxoindol-3-ylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4281915
3-(4-chlorophenyl)-5-[1-(morpholin-4-ylmethyl)-2-oxoindol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3505302
2-[(3Z)-3-[3-(2,6-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
CID 18838982

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(4-methylphenyl)-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4267809) is 3-(4-methylphenyl)-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(4-methylphenyl)-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(4-methylphenyl)-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)C(=C2SC(=S)N(c3ccc(C)cc3)C2=O)c2ccccc21.
What is the InChIKey of 3-(4-methylphenyl)-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is AFWYZTHLYOCCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2S2/c1-3-12-22-16-7-5-4-6-15(16)17(19(22)24)18-20(25)23(21(26)27-18)14-10-8-13(2)9-11-14/h3-11H,1,12H2,2H3.
What are the key properties of 3-(4-methylphenyl)-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(4-methylphenyl)-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 392.51 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4267809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).