4-hydroxy-5-[4-(4-propan-2-yloxyphenyl)butyl]-3H-1,3-thiazol-2-one

C16H21NO3S — CID 54214158

IUPAC4-hydroxy-5-[4-(4-propan-2-yloxyphenyl)butyl]-3H-1,3-thiazol-2-one
SMILESCC(C)Oc1ccc(CCCCc2sc(=O)[nH]c2O)cc1
InChIInChI=1S/C16H21NO3S/c1-11(2)20-13-9-7-12(8-10-13)5-3-4-6-14-15(18)17-16(19)21-14/h7-11,18H,3-6H2,1-2H3,(H,17,19)
InChIKeyPXYYAZJEWXEMCS-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.49
Rot. Bonds7

About 4-hydroxy-5-[4-(4-propan-2-yloxyphenyl)butyl]-3H-1,3-thiazol-2-one

4-hydroxy-5-[4-(4-propan-2-yloxyphenyl)butyl]-3H-1,3-thiazol-2-one (PubChem CID 54214158) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 4-hydroxy-5-[4-(4-propan-2-yloxyphenyl)butyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-hydroxy-5-[4-(4-propan-2-yloxyphenyl)butyl]-3H-1,3-thiazol-2-one
PubChem CID54214158
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name4-hydroxy-5-[4-(4-propan-2-yloxyphenyl)butyl]-3H-1,3-thiazol-2-one
SMILESCC(C)Oc1ccc(CCCCc2sc(=O)[nH]c2O)cc1
InChIInChI=1S/C16H21NO3S/c1-11(2)20-13-9-7-12(8-10-13)5-3-4-6-14-15(18)17-16(19)21-14/h7-11,18H,3-6H2,1-2H3,(H,17,19)
InChIKeyPXYYAZJEWXEMCS-UHFFFAOYSA-N
XLogP3.49
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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N-ethyl-N-methyl-2-(4-propan-2-yloxyphenyl)ethanamine
CID 115259585
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2-amino-N-methyl-N-[2-(4-propan-2-yloxyphenyl)ethyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[4-(4-propan-2-yloxyphenyl)butyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-hydroxy-5-[4-(4-propan-2-yloxyphenyl)butyl]-3H-1,3-thiazol-2-one (CID 54214158) is 4-hydroxy-5-[4-(4-propan-2-yloxyphenyl)butyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-hydroxy-5-[4-(4-propan-2-yloxyphenyl)butyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-hydroxy-5-[4-(4-propan-2-yloxyphenyl)butyl]-3H-1,3-thiazol-2-one is CC(C)Oc1ccc(CCCCc2sc(=O)[nH]c2O)cc1.
What is the InChIKey of 4-hydroxy-5-[4-(4-propan-2-yloxyphenyl)butyl]-3H-1,3-thiazol-2-one?
The InChIKey is PXYYAZJEWXEMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-11(2)20-13-9-7-12(8-10-13)5-3-4-6-14-15(18)17-16(19)21-14/h7-11,18H,3-6H2,1-2H3,(H,17,19).
What are the key properties of 4-hydroxy-5-[4-(4-propan-2-yloxyphenyl)butyl]-3H-1,3-thiazol-2-one?
4-hydroxy-5-[4-(4-propan-2-yloxyphenyl)butyl]-3H-1,3-thiazol-2-one has a molecular weight of 307.42 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[4-(4-propan-2-yloxyphenyl)butyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 54214158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).