tert-butyl 4-[5-(3-bromopropyl)-6-methoxy-1,3-benzothiazol-2-yl]-4-oxobutanoate;tert-butyl 4-[5-(3-hydroxypropyl)-6-methoxy-1,3-benzothiazol-2-yl]-4-oxobutanoate

C38H49BrN2O9S2 — CID 161101637

IUPACtert-butyl 4-[5-(3-bromopropyl)-6-methoxy-1,3-benzothiazol-2-yl]-4-oxobutanoate;tert-butyl 4-[5-(3-hydroxypropyl)-6-methoxy-1,3-benzothiazol-2-yl]-4-oxobutanoate
SMILESCOc1cc2sc(C(=O)CCC(=O)OC(C)(C)C)nc2cc1CCCBr.COc1cc2sc(C(=O)CCC(=O)OC(C)(C)C)nc2cc1CCCO
InChIInChI=1S/C19H24BrNO4S.C19H25NO5S/c1-19(2,3)25-17(23)8-7-14(22)18-21-13-10-12(6-5-9-20)15(24-4)11-16(13)26-18;1-19(2,3)25-17(23)8-7-14(22)18-20-13-10-12(6-5-9-21)15(24-4)11-16(13)26-18/h10-11H,5-9H2,1-4H3;10-11,21H,5-9H2,1-4H3
InChIKeyUIMWORKJJMZWJU-UHFFFAOYSA-N
MW821.85 g/mol
LogP8.47
Rot. Bonds16

About tert-butyl 4-[5-(3-bromopropyl)-6-methoxy-1,3-benzothiazol-2-yl]-4-oxobutanoate;tert-butyl 4-[5-(3-hydroxypropyl)-6-methoxy-1,3-benzothiazol-2-yl]-4-oxobutanoate

tert-butyl 4-[5-(3-bromopropyl)-6-methoxy-1,3-benzothiazol-2-yl]-4-oxobutanoate;tert-butyl 4-[5-(3-hydroxypropyl)-6-methoxy-1,3-benzothiazol-2-yl]-4-oxobutanoate (PubChem CID 161101637) has the molecular formula C38H49BrN2O9S2 and a molecular weight of 821.85 g/mol. Its IUPAC name is tert-butyl 4-[5-(3-bromopropyl)-6-methoxy-1,3-benzothiazol-2-yl]-4-oxobutanoate;tert-butyl 4-[5-(3-hydroxypropyl)-6-methoxy-1,3-benzothiazol-2-yl]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[5-(3-bromopropyl)-6-methoxy-1,3-benzothiazol-2-yl]-4-oxobutanoate;tert-butyl 4-[5-(3-hydroxypropyl)-6-methoxy-1,3-benzothiazol-2-yl]-4-oxobutanoate
PubChem CID161101637
Molecular FormulaC38H49BrN2O9S2
Molecular Weight821.85 g/mol
Exact Mass820.21
IUPAC Nametert-butyl 4-[5-(3-bromopropyl)-6-methoxy-1,3-benzothiazol-2-yl]-4-oxobutanoate;tert-butyl 4-[5-(3-hydroxypropyl)-6-methoxy-1,3-benzothiazol-2-yl]-4-oxobutanoate
SMILESCOc1cc2sc(C(=O)CCC(=O)OC(C)(C)C)nc2cc1CCCBr.COc1cc2sc(C(=O)CCC(=O)OC(C)(C)C)nc2cc1CCCO
InChIInChI=1S/C19H24BrNO4S.C19H25NO5S/c1-19(2,3)25-17(23)8-7-14(22)18-21-13-10-12(6-5-9-20)15(24-4)11-16(13)26-18;1-19(2,3)25-17(23)8-7-14(22)18-20-13-10-12(6-5-9-21)15(24-4)11-16(13)26-18/h10-11H,5-9H2,1-4H3;10-11,21H,5-9H2,1-4H3
InChIKeyUIMWORKJJMZWJU-UHFFFAOYSA-N
XLogP8.47
TPSA151.21 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.85
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[5-(3-bromopropyl)-6-methoxy-1,3-benzothiazol-2-yl]-4-oxobutanoate;tert-butyl 4-[5-(3-hydroxypropyl)-6-methoxy-1,3-benzothiazol-2-yl]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(3-bromopropyl)-6-methoxy-1,3-benzothiazol-2-yl]-4-oxobutanoate;tert-butyl 4-[5-(3-hydroxypropyl)-6-methoxy-1,3-benzothiazol-2-yl]-4-oxobutanoate?
The IUPAC name of tert-butyl 4-[5-(3-bromopropyl)-6-methoxy-1,3-benzothiazol-2-yl]-4-oxobutanoate;tert-butyl 4-[5-(3-hydroxypropyl)-6-methoxy-1,3-benzothiazol-2-yl]-4-oxobutanoate (CID 161101637) is tert-butyl 4-[5-(3-bromopropyl)-6-methoxy-1,3-benzothiazol-2-yl]-4-oxobutanoate;tert-butyl 4-[5-(3-hydroxypropyl)-6-methoxy-1,3-benzothiazol-2-yl]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-[5-(3-bromopropyl)-6-methoxy-1,3-benzothiazol-2-yl]-4-oxobutanoate;tert-butyl 4-[5-(3-hydroxypropyl)-6-methoxy-1,3-benzothiazol-2-yl]-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-[5-(3-bromopropyl)-6-methoxy-1,3-benzothiazol-2-yl]-4-oxobutanoate;tert-butyl 4-[5-(3-hydroxypropyl)-6-methoxy-1,3-benzothiazol-2-yl]-4-oxobutanoate is COc1cc2sc(C(=O)CCC(=O)OC(C)(C)C)nc2cc1CCCBr.COc1cc2sc(C(=O)CCC(=O)OC(C)(C)C)nc2cc1CCCO.
What is the InChIKey of tert-butyl 4-[5-(3-bromopropyl)-6-methoxy-1,3-benzothiazol-2-yl]-4-oxobutanoate;tert-butyl 4-[5-(3-hydroxypropyl)-6-methoxy-1,3-benzothiazol-2-yl]-4-oxobutanoate?
The InChIKey is UIMWORKJJMZWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrNO4S.C19H25NO5S/c1-19(2,3)25-17(23)8-7-14(22)18-21-13-10-12(6-5-9-20)15(24-4)11-16(13)26-18;1-19(2,3)25-17(23)8-7-14(22)18-20-13-10-12(6-5-9-21)15(24-4)11-16(13)26-18/h10-11H,5-9H2,1-4H3;10-11,21H,5-9H2,1-4H3.
What are the key properties of tert-butyl 4-[5-(3-bromopropyl)-6-methoxy-1,3-benzothiazol-2-yl]-4-oxobutanoate;tert-butyl 4-[5-(3-hydroxypropyl)-6-methoxy-1,3-benzothiazol-2-yl]-4-oxobutanoate?
tert-butyl 4-[5-(3-bromopropyl)-6-methoxy-1,3-benzothiazol-2-yl]-4-oxobutanoate;tert-butyl 4-[5-(3-hydroxypropyl)-6-methoxy-1,3-benzothiazol-2-yl]-4-oxobutanoate has a molecular weight of 821.85 g/mol, XLogP of 8.47, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(3-bromopropyl)-6-methoxy-1,3-benzothiazol-2-yl]-4-oxobutanoate;tert-butyl 4-[5-(3-hydroxypropyl)-6-methoxy-1,3-benzothiazol-2-yl]-4-oxobutanoate is sourced from PubChem (CID 161101637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).