[2-(4-bromobutanoylamino)-5-methyl-4-oxo-5-(1,3-thiazol-2-yl)furan-3-yl] acetate

C14H15BrN2O5S — CID 140834296

IUPAC[2-(4-bromobutanoylamino)-5-methyl-4-oxo-5-(1,3-thiazol-2-yl)furan-3-yl] acetate
SMILESCC(=O)OC1=C(NC(=O)CCCBr)OC(C)(c2nccs2)C1=O
InChIInChI=1S/C14H15BrN2O5S/c1-8(18)21-10-11(20)14(2,13-16-6-7-23-13)22-12(10)17-9(19)4-3-5-15/h6-7H,3-5H2,1-2H3,(H,17,19)
InChIKeyQFQHMTIHALBSCJ-UHFFFAOYSA-N
MW403.25 g/mol
LogP1.98
Rot. Bonds6

About [2-(4-bromobutanoylamino)-5-methyl-4-oxo-5-(1,3-thiazol-2-yl)furan-3-yl] acetate

[2-(4-bromobutanoylamino)-5-methyl-4-oxo-5-(1,3-thiazol-2-yl)furan-3-yl] acetate (PubChem CID 140834296) has the molecular formula C14H15BrN2O5S and a molecular weight of 403.25 g/mol. Its IUPAC name is [2-(4-bromobutanoylamino)-5-methyl-4-oxo-5-(1,3-thiazol-2-yl)furan-3-yl] acetate.

Molecular Properties

Compound Name[2-(4-bromobutanoylamino)-5-methyl-4-oxo-5-(1,3-thiazol-2-yl)furan-3-yl] acetate
PubChem CID140834296
Molecular FormulaC14H15BrN2O5S
Molecular Weight403.25 g/mol
Exact Mass401.99
IUPAC Name[2-(4-bromobutanoylamino)-5-methyl-4-oxo-5-(1,3-thiazol-2-yl)furan-3-yl] acetate
SMILESCC(=O)OC1=C(NC(=O)CCCBr)OC(C)(c2nccs2)C1=O
InChIInChI=1S/C14H15BrN2O5S/c1-8(18)21-10-11(20)14(2,13-16-6-7-23-13)22-12(10)17-9(19)4-3-5-15/h6-7H,3-5H2,1-2H3,(H,17,19)
InChIKeyQFQHMTIHALBSCJ-UHFFFAOYSA-N
XLogP1.98
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.25
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromobutanoylamino)-5-methyl-4-oxo-5-(1,3-thiazol-2-yl)furan-3-yl] acetate?
The IUPAC name of [2-(4-bromobutanoylamino)-5-methyl-4-oxo-5-(1,3-thiazol-2-yl)furan-3-yl] acetate (CID 140834296) is [2-(4-bromobutanoylamino)-5-methyl-4-oxo-5-(1,3-thiazol-2-yl)furan-3-yl] acetate.
What is the SMILES notation for [2-(4-bromobutanoylamino)-5-methyl-4-oxo-5-(1,3-thiazol-2-yl)furan-3-yl] acetate?
The canonical SMILES for [2-(4-bromobutanoylamino)-5-methyl-4-oxo-5-(1,3-thiazol-2-yl)furan-3-yl] acetate is CC(=O)OC1=C(NC(=O)CCCBr)OC(C)(c2nccs2)C1=O.
What is the InChIKey of [2-(4-bromobutanoylamino)-5-methyl-4-oxo-5-(1,3-thiazol-2-yl)furan-3-yl] acetate?
The InChIKey is QFQHMTIHALBSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O5S/c1-8(18)21-10-11(20)14(2,13-16-6-7-23-13)22-12(10)17-9(19)4-3-5-15/h6-7H,3-5H2,1-2H3,(H,17,19).
What are the key properties of [2-(4-bromobutanoylamino)-5-methyl-4-oxo-5-(1,3-thiazol-2-yl)furan-3-yl] acetate?
[2-(4-bromobutanoylamino)-5-methyl-4-oxo-5-(1,3-thiazol-2-yl)furan-3-yl] acetate has a molecular weight of 403.25 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromobutanoylamino)-5-methyl-4-oxo-5-(1,3-thiazol-2-yl)furan-3-yl] acetate is sourced from PubChem (CID 140834296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).