1,3-benzothiazol-2-ylmethyl 5-bromothiophene-2-carboxylate

C13H8BrNO2S2 — CID 3239915

IUPAC1,3-benzothiazol-2-ylmethyl 5-bromothiophene-2-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)c1ccc(Br)s1
InChIInChI=1S/C13H8BrNO2S2/c14-11-6-5-10(18-11)13(16)17-7-12-15-8-3-1-2-4-9(8)19-12/h1-6H,7H2
InChIKeyQCJNVVVGENRLKK-UHFFFAOYSA-N
MW354.25 g/mol
LogP4.48
Rot. Bonds3

About 1,3-benzothiazol-2-ylmethyl 5-bromothiophene-2-carboxylate

1,3-benzothiazol-2-ylmethyl 5-bromothiophene-2-carboxylate (PubChem CID 3239915) has the molecular formula C13H8BrNO2S2 and a molecular weight of 354.25 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 5-bromothiophene-2-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 5-bromothiophene-2-carboxylate
PubChem CID3239915
Molecular FormulaC13H8BrNO2S2
Molecular Weight354.25 g/mol
Exact Mass352.92
IUPAC Name1,3-benzothiazol-2-ylmethyl 5-bromothiophene-2-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)c1ccc(Br)s1
InChIInChI=1S/C13H8BrNO2S2/c14-11-6-5-10(18-11)13(16)17-7-12-15-8-3-1-2-4-9(8)19-12/h1-6H,7H2
InChIKeyQCJNVVVGENRLKK-UHFFFAOYSA-N
XLogP4.48
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 5-bromothiophene-2-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 5-bromothiophene-2-carboxylate (CID 3239915) is 1,3-benzothiazol-2-ylmethyl 5-bromothiophene-2-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 5-bromothiophene-2-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 5-bromothiophene-2-carboxylate is O=C(OCc1nc2ccccc2s1)c1ccc(Br)s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 5-bromothiophene-2-carboxylate?
The InChIKey is QCJNVVVGENRLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNO2S2/c14-11-6-5-10(18-11)13(16)17-7-12-15-8-3-1-2-4-9(8)19-12/h1-6H,7H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 5-bromothiophene-2-carboxylate?
1,3-benzothiazol-2-ylmethyl 5-bromothiophene-2-carboxylate has a molecular weight of 354.25 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 5-bromothiophene-2-carboxylate is sourced from PubChem (CID 3239915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).