3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione

C22H20N2O4S — CID 23763354

IUPAC3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione
SMILESCc1cc(O)c(C(C)C)cc1N1C(=O)SC(=C2C(=O)N(C)c3ccccc32)C1=O
InChIInChI=1S/C22H20N2O4S/c1-11(2)14-10-16(12(3)9-17(14)25)24-21(27)19(29-22(24)28)18-13-7-5-6-8-15(13)23(4)20(18)26/h5-11,25H,1-4H3
InChIKeyZQIPWGIKHTTZJG-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.41
Rot. Bonds2

About 3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione

3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione (PubChem CID 23763354) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is 3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione
PubChem CID23763354
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione
SMILESCc1cc(O)c(C(C)C)cc1N1C(=O)SC(=C2C(=O)N(C)c3ccccc32)C1=O
InChIInChI=1S/C22H20N2O4S/c1-11(2)14-10-16(12(3)9-17(14)25)24-21(27)19(29-22(24)28)18-13-7-5-6-8-15(13)23(4)20(18)26/h5-11,25H,1-4H3
InChIKeyZQIPWGIKHTTZJG-UHFFFAOYSA-N
XLogP4.41
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione (CID 23763354) is 3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione is Cc1cc(O)c(C(C)C)cc1N1C(=O)SC(=C2C(=O)N(C)c3ccccc32)C1=O.
What is the InChIKey of 3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione?
The InChIKey is ZQIPWGIKHTTZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-11(2)14-10-16(12(3)9-17(14)25)24-21(27)19(29-22(24)28)18-13-7-5-6-8-15(13)23(4)20(18)26/h5-11,25H,1-4H3.
What are the key properties of 3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione?
3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione has a molecular weight of 408.48 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 23763354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).