5-[1-hydroxy-2-(3-phenoxyanilino)ethyl]-3H-1,3-oxazole-2-thione

C17H16N2O3S — CID 175538760

IUPAC5-[1-hydroxy-2-(3-phenoxyanilino)ethyl]-3H-1,3-oxazole-2-thione
SMILESOC(CNc1cccc(Oc2ccccc2)c1)c1c[nH]c(=S)o1
InChIInChI=1S/C17H16N2O3S/c20-15(16-11-19-17(23)22-16)10-18-12-5-4-8-14(9-12)21-13-6-2-1-3-7-13/h1-9,11,15,18,20H,10H2,(H,19,23)
InChIKeyYZTONUZOROMXLY-UHFFFAOYSA-N
MW328.39 g/mol
LogP4.27
Rot. Bonds6

About 5-[1-hydroxy-2-(3-phenoxyanilino)ethyl]-3H-1,3-oxazole-2-thione

5-[1-hydroxy-2-(3-phenoxyanilino)ethyl]-3H-1,3-oxazole-2-thione (PubChem CID 175538760) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 5-[1-hydroxy-2-(3-phenoxyanilino)ethyl]-3H-1,3-oxazole-2-thione.

Molecular Properties

Compound Name5-[1-hydroxy-2-(3-phenoxyanilino)ethyl]-3H-1,3-oxazole-2-thione
PubChem CID175538760
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name5-[1-hydroxy-2-(3-phenoxyanilino)ethyl]-3H-1,3-oxazole-2-thione
SMILESOC(CNc1cccc(Oc2ccccc2)c1)c1c[nH]c(=S)o1
InChIInChI=1S/C17H16N2O3S/c20-15(16-11-19-17(23)22-16)10-18-12-5-4-8-14(9-12)21-13-6-2-1-3-7-13/h1-9,11,15,18,20H,10H2,(H,19,23)
InChIKeyYZTONUZOROMXLY-UHFFFAOYSA-N
XLogP4.27
TPSA70.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-hydroxy-2-(3-phenoxyanilino)ethyl]-3H-1,3-oxazole-2-thione?
The IUPAC name of 5-[1-hydroxy-2-(3-phenoxyanilino)ethyl]-3H-1,3-oxazole-2-thione (CID 175538760) is 5-[1-hydroxy-2-(3-phenoxyanilino)ethyl]-3H-1,3-oxazole-2-thione.
What is the SMILES notation for 5-[1-hydroxy-2-(3-phenoxyanilino)ethyl]-3H-1,3-oxazole-2-thione?
The canonical SMILES for 5-[1-hydroxy-2-(3-phenoxyanilino)ethyl]-3H-1,3-oxazole-2-thione is OC(CNc1cccc(Oc2ccccc2)c1)c1c[nH]c(=S)o1.
What is the InChIKey of 5-[1-hydroxy-2-(3-phenoxyanilino)ethyl]-3H-1,3-oxazole-2-thione?
The InChIKey is YZTONUZOROMXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c20-15(16-11-19-17(23)22-16)10-18-12-5-4-8-14(9-12)21-13-6-2-1-3-7-13/h1-9,11,15,18,20H,10H2,(H,19,23).
What are the key properties of 5-[1-hydroxy-2-(3-phenoxyanilino)ethyl]-3H-1,3-oxazole-2-thione?
5-[1-hydroxy-2-(3-phenoxyanilino)ethyl]-3H-1,3-oxazole-2-thione has a molecular weight of 328.39 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-hydroxy-2-(3-phenoxyanilino)ethyl]-3H-1,3-oxazole-2-thione is sourced from PubChem (CID 175538760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).