2-cyano-3-[3-ethyl-5-[2-[3-(2-hydroxyethyl)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoic acid

C19H25N3O4S — CID 59202931

IUPAC2-cyano-3-[3-ethyl-5-[2-[3-(2-hydroxyethyl)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoic acid
SMILESCCN1C(=O)C(CCNc2cccc(CCO)c2)SC1CC(C#N)C(=O)O
InChIInChI=1S/C19H25N3O4S/c1-2-22-17(11-14(12-20)19(25)26)27-16(18(22)24)6-8-21-15-5-3-4-13(10-15)7-9-23/h3-5,10,14,16-17,21,23H,2,6-9,11H2,1H3,(H,25,26)
InChIKeySKUCPMDDJXJWLK-UHFFFAOYSA-N
MW391.49 g/mol
LogP1.93
Rot. Bonds10

About 2-cyano-3-[3-ethyl-5-[2-[3-(2-hydroxyethyl)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoic acid

2-cyano-3-[3-ethyl-5-[2-[3-(2-hydroxyethyl)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoic acid (PubChem CID 59202931) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is 2-cyano-3-[3-ethyl-5-[2-[3-(2-hydroxyethyl)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name2-cyano-3-[3-ethyl-5-[2-[3-(2-hydroxyethyl)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoic acid
PubChem CID59202931
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name2-cyano-3-[3-ethyl-5-[2-[3-(2-hydroxyethyl)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoic acid
SMILESCCN1C(=O)C(CCNc2cccc(CCO)c2)SC1CC(C#N)C(=O)O
InChIInChI=1S/C19H25N3O4S/c1-2-22-17(11-14(12-20)19(25)26)27-16(18(22)24)6-8-21-15-5-3-4-13(10-15)7-9-23/h3-5,10,14,16-17,21,23H,2,6-9,11H2,1H3,(H,25,26)
InChIKeySKUCPMDDJXJWLK-UHFFFAOYSA-N
XLogP1.93
TPSA113.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-ethyl-5-[2-[3-(2-hydroxyethyl)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoic acid?
The IUPAC name of 2-cyano-3-[3-ethyl-5-[2-[3-(2-hydroxyethyl)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoic acid (CID 59202931) is 2-cyano-3-[3-ethyl-5-[2-[3-(2-hydroxyethyl)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoic acid.
What is the SMILES notation for 2-cyano-3-[3-ethyl-5-[2-[3-(2-hydroxyethyl)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoic acid?
The canonical SMILES for 2-cyano-3-[3-ethyl-5-[2-[3-(2-hydroxyethyl)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoic acid is CCN1C(=O)C(CCNc2cccc(CCO)c2)SC1CC(C#N)C(=O)O.
What is the InChIKey of 2-cyano-3-[3-ethyl-5-[2-[3-(2-hydroxyethyl)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoic acid?
The InChIKey is SKUCPMDDJXJWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-2-22-17(11-14(12-20)19(25)26)27-16(18(22)24)6-8-21-15-5-3-4-13(10-15)7-9-23/h3-5,10,14,16-17,21,23H,2,6-9,11H2,1H3,(H,25,26).
What are the key properties of 2-cyano-3-[3-ethyl-5-[2-[3-(2-hydroxyethyl)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoic acid?
2-cyano-3-[3-ethyl-5-[2-[3-(2-hydroxyethyl)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoic acid has a molecular weight of 391.49 g/mol, XLogP of 1.93, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[3-ethyl-5-[2-[3-(2-hydroxyethyl)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoic acid is sourced from PubChem (CID 59202931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).