4-bromo-2-ethoxy-1,3-benzothiazole

C9H8BrNOS — CID 91810914

IUPAC4-bromo-2-ethoxy-1,3-benzothiazole
SMILESCCOc1nc2c(Br)cccc2s1
InChIInChI=1S/C9H8BrNOS/c1-2-12-9-11-8-6(10)4-3-5-7(8)13-9/h3-5H,2H2,1H3
InChIKeySMSKPBWJDRRSAP-UHFFFAOYSA-N
MW258.14 g/mol
LogP3.46
Rot. Bonds2

About 4-bromo-2-ethoxy-1,3-benzothiazole

4-bromo-2-ethoxy-1,3-benzothiazole (PubChem CID 91810914) has the molecular formula C9H8BrNOS and a molecular weight of 258.14 g/mol. Its IUPAC name is 4-bromo-2-ethoxy-1,3-benzothiazole.

Molecular Properties

Compound Name4-bromo-2-ethoxy-1,3-benzothiazole
PubChem CID91810914
Molecular FormulaC9H8BrNOS
Molecular Weight258.14 g/mol
Exact Mass256.95
IUPAC Name4-bromo-2-ethoxy-1,3-benzothiazole
SMILESCCOc1nc2c(Br)cccc2s1
InChIInChI=1S/C9H8BrNOS/c1-2-12-9-11-8-6(10)4-3-5-7(8)13-9/h3-5H,2H2,1H3
InChIKeySMSKPBWJDRRSAP-UHFFFAOYSA-N
XLogP3.46
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.14
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethoxy-1,3-benzothiazole?
The IUPAC name of 4-bromo-2-ethoxy-1,3-benzothiazole (CID 91810914) is 4-bromo-2-ethoxy-1,3-benzothiazole.
What is the SMILES notation for 4-bromo-2-ethoxy-1,3-benzothiazole?
The canonical SMILES for 4-bromo-2-ethoxy-1,3-benzothiazole is CCOc1nc2c(Br)cccc2s1.
What is the InChIKey of 4-bromo-2-ethoxy-1,3-benzothiazole?
The InChIKey is SMSKPBWJDRRSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNOS/c1-2-12-9-11-8-6(10)4-3-5-7(8)13-9/h3-5H,2H2,1H3.
What are the key properties of 4-bromo-2-ethoxy-1,3-benzothiazole?
4-bromo-2-ethoxy-1,3-benzothiazole has a molecular weight of 258.14 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethoxy-1,3-benzothiazole is sourced from PubChem (CID 91810914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).