5-[(4-bromophenyl)iminomethyl]-4-hydroxy-3-propyl-1,3-thiazol-2-one

C13H13BrN2O2S — CID 135941261

IUPAC5-[(4-bromophenyl)iminomethyl]-4-hydroxy-3-propyl-1,3-thiazol-2-one
SMILESCCCn1c(O)c(/C=N/c2ccc(Br)cc2)sc1=O
InChIInChI=1S/C13H13BrN2O2S/c1-2-7-16-12(17)11(19-13(16)18)8-15-10-5-3-9(14)4-6-10/h3-6,8,17H,2,7H2,1H3/b15-8+
InChIKeyQOGZKNJKJBUHGG-OVCLIPMQSA-N
MW341.23 g/mol
LogP3.54
Rot. Bonds4

About 5-[(4-bromophenyl)iminomethyl]-4-hydroxy-3-propyl-1,3-thiazol-2-one

5-[(4-bromophenyl)iminomethyl]-4-hydroxy-3-propyl-1,3-thiazol-2-one (PubChem CID 135941261) has the molecular formula C13H13BrN2O2S and a molecular weight of 341.23 g/mol. Its IUPAC name is 5-[(4-bromophenyl)iminomethyl]-4-hydroxy-3-propyl-1,3-thiazol-2-one.

Molecular Properties

Compound Name5-[(4-bromophenyl)iminomethyl]-4-hydroxy-3-propyl-1,3-thiazol-2-one
PubChem CID135941261
Molecular FormulaC13H13BrN2O2S
Molecular Weight341.23 g/mol
Exact Mass339.99
IUPAC Name5-[(4-bromophenyl)iminomethyl]-4-hydroxy-3-propyl-1,3-thiazol-2-one
SMILESCCCn1c(O)c(/C=N/c2ccc(Br)cc2)sc1=O
InChIInChI=1S/C13H13BrN2O2S/c1-2-7-16-12(17)11(19-13(16)18)8-15-10-5-3-9(14)4-6-10/h3-6,8,17H,2,7H2,1H3/b15-8+
InChIKeyQOGZKNJKJBUHGG-OVCLIPMQSA-N
XLogP3.54
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)iminomethyl]-4-hydroxy-3-propyl-1,3-thiazol-2-one?
The IUPAC name of 5-[(4-bromophenyl)iminomethyl]-4-hydroxy-3-propyl-1,3-thiazol-2-one (CID 135941261) is 5-[(4-bromophenyl)iminomethyl]-4-hydroxy-3-propyl-1,3-thiazol-2-one.
What is the SMILES notation for 5-[(4-bromophenyl)iminomethyl]-4-hydroxy-3-propyl-1,3-thiazol-2-one?
The canonical SMILES for 5-[(4-bromophenyl)iminomethyl]-4-hydroxy-3-propyl-1,3-thiazol-2-one is CCCn1c(O)c(/C=N/c2ccc(Br)cc2)sc1=O.
What is the InChIKey of 5-[(4-bromophenyl)iminomethyl]-4-hydroxy-3-propyl-1,3-thiazol-2-one?
The InChIKey is QOGZKNJKJBUHGG-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H13BrN2O2S/c1-2-7-16-12(17)11(19-13(16)18)8-15-10-5-3-9(14)4-6-10/h3-6,8,17H,2,7H2,1H3/b15-8+.
What are the key properties of 5-[(4-bromophenyl)iminomethyl]-4-hydroxy-3-propyl-1,3-thiazol-2-one?
5-[(4-bromophenyl)iminomethyl]-4-hydroxy-3-propyl-1,3-thiazol-2-one has a molecular weight of 341.23 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)iminomethyl]-4-hydroxy-3-propyl-1,3-thiazol-2-one is sourced from PubChem (CID 135941261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).