2-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]-1,3-thiazole-5-carboxylic acid

C21H21BrF2N2O5S — CID 76650572

IUPAC2-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(CCCN2C(=O)OCCC2C=CC(O)C(F)(F)c2cccc(Br)c2)s1
InChIInChI=1S/C21H21BrF2N2O5S/c22-14-4-1-3-13(11-14)21(23,24)17(27)7-6-15-8-10-31-20(30)26(15)9-2-5-18-25-12-16(32-18)19(28)29/h1,3-4,6-7,11-12,15,17,27H,2,5,8-10H2,(H,28,29)
InChIKeyUEFYYHXWYNXDJX-UHFFFAOYSA-N
MW531.38 g/mol
LogP4.46
Rot. Bonds9

About 2-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]-1,3-thiazole-5-carboxylic acid

2-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 76650572) has the molecular formula C21H21BrF2N2O5S and a molecular weight of 531.38 g/mol. Its IUPAC name is 2-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]-1,3-thiazole-5-carboxylic acid
PubChem CID76650572
Molecular FormulaC21H21BrF2N2O5S
Molecular Weight531.38 g/mol
Exact Mass530.03
IUPAC Name2-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(CCCN2C(=O)OCCC2C=CC(O)C(F)(F)c2cccc(Br)c2)s1
InChIInChI=1S/C21H21BrF2N2O5S/c22-14-4-1-3-13(11-14)21(23,24)17(27)7-6-15-8-10-31-20(30)26(15)9-2-5-18-25-12-16(32-18)19(28)29/h1,3-4,6-7,11-12,15,17,27H,2,5,8-10H2,(H,28,29)
InChIKeyUEFYYHXWYNXDJX-UHFFFAOYSA-N
XLogP4.46
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.38
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]-1,3-thiazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]-1,3-thiazole-5-carboxylic acid (CID 76650572) is 2-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(CCCN2C(=O)OCCC2C=CC(O)C(F)(F)c2cccc(Br)c2)s1.
What is the InChIKey of 2-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is UEFYYHXWYNXDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrF2N2O5S/c22-14-4-1-3-13(11-14)21(23,24)17(27)7-6-15-8-10-31-20(30)26(15)9-2-5-18-25-12-16(32-18)19(28)29/h1,3-4,6-7,11-12,15,17,27H,2,5,8-10H2,(H,28,29).
What are the key properties of 2-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]-1,3-thiazole-5-carboxylic acid?
2-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 531.38 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 76650572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).