5-bromo-N-(1,2-oxazol-5-ylmethyl)-1,3-benzothiazol-2-amine

C11H8BrN3OS — CID 114186531

IUPAC5-bromo-N-(1,2-oxazol-5-ylmethyl)-1,3-benzothiazol-2-amine
SMILESBrc1ccc2sc(NCc3ccno3)nc2c1
InChIInChI=1S/C11H8BrN3OS/c12-7-1-2-10-9(5-7)15-11(17-10)13-6-8-3-4-14-16-8/h1-5H,6H2,(H,13,15)
InChIKeyLIGRQLFLNYXCFO-UHFFFAOYSA-N
MW310.18 g/mol
LogP3.66
Rot. Bonds3

About 5-bromo-N-(1,2-oxazol-5-ylmethyl)-1,3-benzothiazol-2-amine

5-bromo-N-(1,2-oxazol-5-ylmethyl)-1,3-benzothiazol-2-amine (PubChem CID 114186531) has the molecular formula C11H8BrN3OS and a molecular weight of 310.18 g/mol. Its IUPAC name is 5-bromo-N-(1,2-oxazol-5-ylmethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-bromo-N-(1,2-oxazol-5-ylmethyl)-1,3-benzothiazol-2-amine
PubChem CID114186531
Molecular FormulaC11H8BrN3OS
Molecular Weight310.18 g/mol
Exact Mass308.96
IUPAC Name5-bromo-N-(1,2-oxazol-5-ylmethyl)-1,3-benzothiazol-2-amine
SMILESBrc1ccc2sc(NCc3ccno3)nc2c1
InChIInChI=1S/C11H8BrN3OS/c12-7-1-2-10-9(5-7)15-11(17-10)13-6-8-3-4-14-16-8/h1-5H,6H2,(H,13,15)
InChIKeyLIGRQLFLNYXCFO-UHFFFAOYSA-N
XLogP3.66
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-(pyridazin-3-ylmethyl)-1,3-benzothiazol-2-amine
CID 106896897
6-ethoxy-N-(1,2-oxazol-5-ylmethyl)-1,3-benzothiazol-2-amine
CID 106419902
5-bromo-N-(3,3,3-trifluoropropyl)-1,3-benzothiazol-2-amine
CID 63227279
N-[(4-bromophenyl)methyl]-5-fluoro-1,3-benzothiazol-2-amine
CID 54937620
5-bromo-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzothiazol-2-amine
CID 114169760
5-bromo-N-(4,4,4-trifluorobutyl)-1,3-benzothiazol-2-amine
CID 115520932
N-[(4-bromophenyl)methyl]-5-chloro-1,3-benzothiazol-2-amine
CID 54937658
5-bromo-N-(oxan-4-ylmethyl)-1,3-benzothiazol-2-amine
CID 63712462
5-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzothiazol-2-amine
CID 106419885
3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanamide
CID 43553812
2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethylurea
CID 83115580
7-bromo-N-(1,2-oxazol-5-ylmethyl)-1,5-naphthyridin-4-amine
CID 106419106

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1,2-oxazol-5-ylmethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 5-bromo-N-(1,2-oxazol-5-ylmethyl)-1,3-benzothiazol-2-amine (CID 114186531) is 5-bromo-N-(1,2-oxazol-5-ylmethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-bromo-N-(1,2-oxazol-5-ylmethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-bromo-N-(1,2-oxazol-5-ylmethyl)-1,3-benzothiazol-2-amine is Brc1ccc2sc(NCc3ccno3)nc2c1.
What is the InChIKey of 5-bromo-N-(1,2-oxazol-5-ylmethyl)-1,3-benzothiazol-2-amine?
The InChIKey is LIGRQLFLNYXCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3OS/c12-7-1-2-10-9(5-7)15-11(17-10)13-6-8-3-4-14-16-8/h1-5H,6H2,(H,13,15).
What are the key properties of 5-bromo-N-(1,2-oxazol-5-ylmethyl)-1,3-benzothiazol-2-amine?
5-bromo-N-(1,2-oxazol-5-ylmethyl)-1,3-benzothiazol-2-amine has a molecular weight of 310.18 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1,2-oxazol-5-ylmethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 114186531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).