2-[(4-bromophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one

C14H12BrNOS — CID 64975112

IUPAC2-[(4-bromophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESO=C1CCCc2sc(Cc3ccc(Br)cc3)nc21
InChIInChI=1S/C14H12BrNOS/c15-10-6-4-9(5-7-10)8-13-16-14-11(17)2-1-3-12(14)18-13/h4-7H,1-3,8H2
InChIKeyOKSHUZXHFDBPSL-UHFFFAOYSA-N
MW322.23 g/mol
LogP4.02
Rot. Bonds2

About 2-[(4-bromophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one

2-[(4-bromophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one (PubChem CID 64975112) has the molecular formula C14H12BrNOS and a molecular weight of 322.23 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one
PubChem CID64975112
Molecular FormulaC14H12BrNOS
Molecular Weight322.23 g/mol
Exact Mass320.98
IUPAC Name2-[(4-bromophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESO=C1CCCc2sc(Cc3ccc(Br)cc3)nc21
InChIInChI=1S/C14H12BrNOS/c15-10-6-4-9(5-7-10)8-13-16-14-11(17)2-1-3-12(14)18-13/h4-7H,1-3,8H2
InChIKeyOKSHUZXHFDBPSL-UHFFFAOYSA-N
XLogP4.02
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The IUPAC name of 2-[(4-bromophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one (CID 64975112) is 2-[(4-bromophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one is O=C1CCCc2sc(Cc3ccc(Br)cc3)nc21.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The InChIKey is OKSHUZXHFDBPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNOS/c15-10-6-4-9(5-7-10)8-13-16-14-11(17)2-1-3-12(14)18-13/h4-7H,1-3,8H2.
What are the key properties of 2-[(4-bromophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
2-[(4-bromophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one has a molecular weight of 322.23 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one is sourced from PubChem (CID 64975112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).