1,3-benzothiazol-2-ylmethyl 2-bromo-4-fluorobenzoate

C15H9BrFNO2S — CID 8837375

IUPAC1,3-benzothiazol-2-ylmethyl 2-bromo-4-fluorobenzoate
SMILESO=C(OCc1nc2ccccc2s1)c1ccc(F)cc1Br
InChIInChI=1S/C15H9BrFNO2S/c16-11-7-9(17)5-6-10(11)15(19)20-8-14-18-12-3-1-2-4-13(12)21-14/h1-7H,8H2
InChIKeyONWNSRDZOLEVAY-UHFFFAOYSA-N
MW366.21 g/mol
LogP4.55
Rot. Bonds3

About 1,3-benzothiazol-2-ylmethyl 2-bromo-4-fluorobenzoate

1,3-benzothiazol-2-ylmethyl 2-bromo-4-fluorobenzoate (PubChem CID 8837375) has the molecular formula C15H9BrFNO2S and a molecular weight of 366.21 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 2-bromo-4-fluorobenzoate
PubChem CID8837375
Molecular FormulaC15H9BrFNO2S
Molecular Weight366.21 g/mol
Exact Mass364.95
IUPAC Name1,3-benzothiazol-2-ylmethyl 2-bromo-4-fluorobenzoate
SMILESO=C(OCc1nc2ccccc2s1)c1ccc(F)cc1Br
InChIInChI=1S/C15H9BrFNO2S/c16-11-7-9(17)5-6-10(11)15(19)20-8-14-18-12-3-1-2-4-13(12)21-14/h1-7H,8H2
InChIKeyONWNSRDZOLEVAY-UHFFFAOYSA-N
XLogP4.55
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzothiazol-2-ylmethyl 2-amino-4-chlorobenzoate
CID 2369518
1,3-benzothiazol-2-ylmethyl 4-amino-2-methylbenzoate
CID 115610554
1,3-benzothiazol-2-ylmethyl 2-hydroxy-4-methylbenzoate
CID 2611498
1,3-benzothiazol-2-ylmethyl 2,5-dichlorobenzoate
CID 2398017
1,3-benzothiazol-2-ylmethyl 2-(2-methoxyethoxy)benzoate
CID 60564577
1,3-benzothiazol-2-ylmethyl 2,3-dimethoxybenzoate
CID 2586860
N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-5-fluorobenzamide
CID 18110803
1,3-benzothiazol-2-ylmethyl anthracene-9-carboxylate
CID 2438256
1,3-benzothiazol-2-ylmethyl 3-amino-2-chlorobenzoate
CID 104631676
1,3-benzothiazol-2-ylmethyl pyridine-2-carboxylate
CID 2624494
1,3-benzothiazol-2-ylmethyl thiophene-2-carboxylate
CID 1243333
1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate
CID 722271

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-bromo-4-fluorobenzoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-bromo-4-fluorobenzoate (CID 8837375) is 1,3-benzothiazol-2-ylmethyl 2-bromo-4-fluorobenzoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 2-bromo-4-fluorobenzoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 2-bromo-4-fluorobenzoate is O=C(OCc1nc2ccccc2s1)c1ccc(F)cc1Br.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 2-bromo-4-fluorobenzoate?
The InChIKey is ONWNSRDZOLEVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrFNO2S/c16-11-7-9(17)5-6-10(11)15(19)20-8-14-18-12-3-1-2-4-13(12)21-14/h1-7H,8H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 2-bromo-4-fluorobenzoate?
1,3-benzothiazol-2-ylmethyl 2-bromo-4-fluorobenzoate has a molecular weight of 366.21 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 2-bromo-4-fluorobenzoate is sourced from PubChem (CID 8837375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).