dipropyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)propanedioate

C16H18BrNO5S — CID 2227458

IUPACdipropyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)propanedioate
SMILESCCCOC(=O)C(C(=O)OCCC)n1c(=O)sc2cc(Br)ccc21
InChIInChI=1S/C16H18BrNO5S/c1-3-7-22-14(19)13(15(20)23-8-4-2)18-11-6-5-10(17)9-12(11)24-16(18)21/h5-6,9,13H,3-4,7-8H2,1-2H3
InChIKeyLJIZKISAPKJCPK-UHFFFAOYSA-N
MW416.29 g/mol
LogP3.27
Rot. Bonds7

About dipropyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)propanedioate

dipropyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)propanedioate (PubChem CID 2227458) has the molecular formula C16H18BrNO5S and a molecular weight of 416.29 g/mol. Its IUPAC name is dipropyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)propanedioate.

Molecular Properties

Compound Namedipropyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)propanedioate
PubChem CID2227458
Molecular FormulaC16H18BrNO5S
Molecular Weight416.29 g/mol
Exact Mass415.01
IUPAC Namedipropyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)propanedioate
SMILESCCCOC(=O)C(C(=O)OCCC)n1c(=O)sc2cc(Br)ccc21
InChIInChI=1S/C16H18BrNO5S/c1-3-7-22-14(19)13(15(20)23-8-4-2)18-11-6-5-10(17)9-12(11)24-16(18)21/h5-6,9,13H,3-4,7-8H2,1-2H3
InChIKeyLJIZKISAPKJCPK-UHFFFAOYSA-N
XLogP3.27
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.29
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipropyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)propanedioate?
The IUPAC name of dipropyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)propanedioate (CID 2227458) is dipropyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)propanedioate.
What is the SMILES notation for dipropyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)propanedioate?
The canonical SMILES for dipropyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)propanedioate is CCCOC(=O)C(C(=O)OCCC)n1c(=O)sc2cc(Br)ccc21.
What is the InChIKey of dipropyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)propanedioate?
The InChIKey is LJIZKISAPKJCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO5S/c1-3-7-22-14(19)13(15(20)23-8-4-2)18-11-6-5-10(17)9-12(11)24-16(18)21/h5-6,9,13H,3-4,7-8H2,1-2H3.
What are the key properties of dipropyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)propanedioate?
dipropyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)propanedioate has a molecular weight of 416.29 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)propanedioate is sourced from PubChem (CID 2227458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).