2-(7-bromo-1,3-benzodioxol-5-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one

C14H10BrNO3S — CID 64975727

IUPAC2-(7-bromo-1,3-benzodioxol-5-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESO=C1CCCc2sc(-c3cc(Br)c4c(c3)OCO4)nc21
InChIInChI=1S/C14H10BrNO3S/c15-8-4-7(5-10-13(8)19-6-18-10)14-16-12-9(17)2-1-3-11(12)20-14/h4-5H,1-3,6H2
InChIKeyMZXADNAEGCRLOC-UHFFFAOYSA-N
MW352.21 g/mol
LogP3.82
Rot. Bonds1

About 2-(7-bromo-1,3-benzodioxol-5-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one

2-(7-bromo-1,3-benzodioxol-5-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one (PubChem CID 64975727) has the molecular formula C14H10BrNO3S and a molecular weight of 352.21 g/mol. Its IUPAC name is 2-(7-bromo-1,3-benzodioxol-5-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one.

Molecular Properties

Compound Name2-(7-bromo-1,3-benzodioxol-5-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
PubChem CID64975727
Molecular FormulaC14H10BrNO3S
Molecular Weight352.21 g/mol
Exact Mass350.96
IUPAC Name2-(7-bromo-1,3-benzodioxol-5-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESO=C1CCCc2sc(-c3cc(Br)c4c(c3)OCO4)nc21
InChIInChI=1S/C14H10BrNO3S/c15-8-4-7(5-10-13(8)19-6-18-10)14-16-12-9(17)2-1-3-11(12)20-14/h4-5H,1-3,6H2
InChIKeyMZXADNAEGCRLOC-UHFFFAOYSA-N
XLogP3.82
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-1,3-benzodioxol-5-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The IUPAC name of 2-(7-bromo-1,3-benzodioxol-5-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one (CID 64975727) is 2-(7-bromo-1,3-benzodioxol-5-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one.
What is the SMILES notation for 2-(7-bromo-1,3-benzodioxol-5-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The canonical SMILES for 2-(7-bromo-1,3-benzodioxol-5-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one is O=C1CCCc2sc(-c3cc(Br)c4c(c3)OCO4)nc21.
What is the InChIKey of 2-(7-bromo-1,3-benzodioxol-5-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The InChIKey is MZXADNAEGCRLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO3S/c15-8-4-7(5-10-13(8)19-6-18-10)14-16-12-9(17)2-1-3-11(12)20-14/h4-5H,1-3,6H2.
What are the key properties of 2-(7-bromo-1,3-benzodioxol-5-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
2-(7-bromo-1,3-benzodioxol-5-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one has a molecular weight of 352.21 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-1,3-benzodioxol-5-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one is sourced from PubChem (CID 64975727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).