(5S)-3-ethyl-5-[(3R)-3-hydroxy-1-methyl-2-oxoindol-3-yl]-1,3-thiazolidine-2,4-dione

C14H14N2O4S — CID 139093138

IUPAC(5S)-3-ethyl-5-[(3R)-3-hydroxy-1-methyl-2-oxoindol-3-yl]-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)S[C@@H]([C@]2(O)C(=O)N(C)c3ccccc32)C1=O
InChIInChI=1S/C14H14N2O4S/c1-3-16-11(17)10(21-13(16)19)14(20)8-6-4-5-7-9(8)15(2)12(14)18/h4-7,10,20H,3H2,1-2H3/t10-,14+/m1/s1
InChIKeyBGMMYOIZDYYCSF-YGRLFVJLSA-N
MW306.34 g/mol
LogP0.93
Rot. Bonds2

About (5S)-3-ethyl-5-[(3R)-3-hydroxy-1-methyl-2-oxoindol-3-yl]-1,3-thiazolidine-2,4-dione

(5S)-3-ethyl-5-[(3R)-3-hydroxy-1-methyl-2-oxoindol-3-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 139093138) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is (5S)-3-ethyl-5-[(3R)-3-hydroxy-1-methyl-2-oxoindol-3-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-ethyl-5-[(3R)-3-hydroxy-1-methyl-2-oxoindol-3-yl]-1,3-thiazolidine-2,4-dione
PubChem CID139093138
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name(5S)-3-ethyl-5-[(3R)-3-hydroxy-1-methyl-2-oxoindol-3-yl]-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)S[C@@H]([C@]2(O)C(=O)N(C)c3ccccc32)C1=O
InChIInChI=1S/C14H14N2O4S/c1-3-16-11(17)10(21-13(16)19)14(20)8-6-4-5-7-9(8)15(2)12(14)18/h4-7,10,20H,3H2,1-2H3/t10-,14+/m1/s1
InChIKeyBGMMYOIZDYYCSF-YGRLFVJLSA-N
XLogP0.93
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-ethyl-5-[(3R)-3-hydroxy-1-methyl-2-oxoindol-3-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5S)-3-ethyl-5-[(3R)-3-hydroxy-1-methyl-2-oxoindol-3-yl]-1,3-thiazolidine-2,4-dione (CID 139093138) is (5S)-3-ethyl-5-[(3R)-3-hydroxy-1-methyl-2-oxoindol-3-yl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-ethyl-5-[(3R)-3-hydroxy-1-methyl-2-oxoindol-3-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5S)-3-ethyl-5-[(3R)-3-hydroxy-1-methyl-2-oxoindol-3-yl]-1,3-thiazolidine-2,4-dione is CCN1C(=O)S[C@@H]([C@]2(O)C(=O)N(C)c3ccccc32)C1=O.
What is the InChIKey of (5S)-3-ethyl-5-[(3R)-3-hydroxy-1-methyl-2-oxoindol-3-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is BGMMYOIZDYYCSF-YGRLFVJLSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-3-16-11(17)10(21-13(16)19)14(20)8-6-4-5-7-9(8)15(2)12(14)18/h4-7,10,20H,3H2,1-2H3/t10-,14+/m1/s1.
What are the key properties of (5S)-3-ethyl-5-[(3R)-3-hydroxy-1-methyl-2-oxoindol-3-yl]-1,3-thiazolidine-2,4-dione?
(5S)-3-ethyl-5-[(3R)-3-hydroxy-1-methyl-2-oxoindol-3-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 306.34 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-ethyl-5-[(3R)-3-hydroxy-1-methyl-2-oxoindol-3-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 139093138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).