5-[2-hydroxy-3-(2-methylsulfanylanilino)propyl]-3H-1,3-oxazol-2-one

C13H16N2O3S — CID 175538790

IUPAC5-[2-hydroxy-3-(2-methylsulfanylanilino)propyl]-3H-1,3-oxazol-2-one
SMILESCSc1ccccc1NCC(O)Cc1c[nH]c(=O)o1
InChIInChI=1S/C13H16N2O3S/c1-19-12-5-3-2-4-11(12)14-7-9(16)6-10-8-15-13(17)18-10/h2-5,8-9,14,16H,6-7H2,1H3,(H,15,17)
InChIKeyWHXJRNKMMLXMQV-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.71
Rot. Bonds6

About 5-[2-hydroxy-3-(2-methylsulfanylanilino)propyl]-3H-1,3-oxazol-2-one

5-[2-hydroxy-3-(2-methylsulfanylanilino)propyl]-3H-1,3-oxazol-2-one (PubChem CID 175538790) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 5-[2-hydroxy-3-(2-methylsulfanylanilino)propyl]-3H-1,3-oxazol-2-one.

Molecular Properties

Compound Name5-[2-hydroxy-3-(2-methylsulfanylanilino)propyl]-3H-1,3-oxazol-2-one
PubChem CID175538790
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name5-[2-hydroxy-3-(2-methylsulfanylanilino)propyl]-3H-1,3-oxazol-2-one
SMILESCSc1ccccc1NCC(O)Cc1c[nH]c(=O)o1
InChIInChI=1S/C13H16N2O3S/c1-19-12-5-3-2-4-11(12)14-7-9(16)6-10-8-15-13(17)18-10/h2-5,8-9,14,16H,6-7H2,1H3,(H,15,17)
InChIKeyWHXJRNKMMLXMQV-UHFFFAOYSA-N
XLogP1.71
TPSA78.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxy-3-(2-methylsulfanylanilino)propyl]-3H-1,3-oxazol-2-one?
The IUPAC name of 5-[2-hydroxy-3-(2-methylsulfanylanilino)propyl]-3H-1,3-oxazol-2-one (CID 175538790) is 5-[2-hydroxy-3-(2-methylsulfanylanilino)propyl]-3H-1,3-oxazol-2-one.
What is the SMILES notation for 5-[2-hydroxy-3-(2-methylsulfanylanilino)propyl]-3H-1,3-oxazol-2-one?
The canonical SMILES for 5-[2-hydroxy-3-(2-methylsulfanylanilino)propyl]-3H-1,3-oxazol-2-one is CSc1ccccc1NCC(O)Cc1c[nH]c(=O)o1.
What is the InChIKey of 5-[2-hydroxy-3-(2-methylsulfanylanilino)propyl]-3H-1,3-oxazol-2-one?
The InChIKey is WHXJRNKMMLXMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-19-12-5-3-2-4-11(12)14-7-9(16)6-10-8-15-13(17)18-10/h2-5,8-9,14,16H,6-7H2,1H3,(H,15,17).
What are the key properties of 5-[2-hydroxy-3-(2-methylsulfanylanilino)propyl]-3H-1,3-oxazol-2-one?
5-[2-hydroxy-3-(2-methylsulfanylanilino)propyl]-3H-1,3-oxazol-2-one has a molecular weight of 280.35 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxy-3-(2-methylsulfanylanilino)propyl]-3H-1,3-oxazol-2-one is sourced from PubChem (CID 175538790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).