3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]prop-2-ynyl acetate

C15H13NO4S — CID 91001077

IUPAC3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]prop-2-ynyl acetate
SMILESCC(=O)OCC#Cc1ccc(Cc2sc(=O)[nH]c2O)cc1
InChIInChI=1S/C15H13NO4S/c1-10(17)20-8-2-3-11-4-6-12(7-5-11)9-13-14(18)16-15(19)21-13/h4-7,18H,8-9H2,1H3,(H,16,19)
InChIKeyVJBSEZRKFSHOIR-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.65
Rot. Bonds3

About 3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]prop-2-ynyl acetate

3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]prop-2-ynyl acetate (PubChem CID 91001077) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]prop-2-ynyl acetate.

Molecular Properties

Compound Name3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]prop-2-ynyl acetate
PubChem CID91001077
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]prop-2-ynyl acetate
SMILESCC(=O)OCC#Cc1ccc(Cc2sc(=O)[nH]c2O)cc1
InChIInChI=1S/C15H13NO4S/c1-10(17)20-8-2-3-11-4-6-12(7-5-11)9-13-14(18)16-15(19)21-13/h4-7,18H,8-9H2,1H3,(H,16,19)
InChIKeyVJBSEZRKFSHOIR-UHFFFAOYSA-N
XLogP1.65
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]prop-2-ynyl acetate?
The IUPAC name of 3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]prop-2-ynyl acetate (CID 91001077) is 3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]prop-2-ynyl acetate.
What is the SMILES notation for 3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]prop-2-ynyl acetate?
The canonical SMILES for 3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]prop-2-ynyl acetate is CC(=O)OCC#Cc1ccc(Cc2sc(=O)[nH]c2O)cc1.
What is the InChIKey of 3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]prop-2-ynyl acetate?
The InChIKey is VJBSEZRKFSHOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c1-10(17)20-8-2-3-11-4-6-12(7-5-11)9-13-14(18)16-15(19)21-13/h4-7,18H,8-9H2,1H3,(H,16,19).
What are the key properties of 3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]prop-2-ynyl acetate?
3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]prop-2-ynyl acetate has a molecular weight of 303.34 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]prop-2-ynyl acetate is sourced from PubChem (CID 91001077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).