1,3-benzothiazol-2-ylmethyl 3-bromo-1H-indole-2-carboxylate

C17H11BrN2O2S — CID 46459730

IUPAC1,3-benzothiazol-2-ylmethyl 3-bromo-1H-indole-2-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)c1[nH]c2ccccc2c1Br
InChIInChI=1S/C17H11BrN2O2S/c18-15-10-5-1-2-6-11(10)20-16(15)17(21)22-9-14-19-12-7-3-4-8-13(12)23-14/h1-8,20H,9H2
InChIKeyHZCRFEHYHJYBFJ-UHFFFAOYSA-N
MW387.26 g/mol
LogP4.90
Rot. Bonds3

About 1,3-benzothiazol-2-ylmethyl 3-bromo-1H-indole-2-carboxylate

1,3-benzothiazol-2-ylmethyl 3-bromo-1H-indole-2-carboxylate (PubChem CID 46459730) has the molecular formula C17H11BrN2O2S and a molecular weight of 387.26 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 3-bromo-1H-indole-2-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 3-bromo-1H-indole-2-carboxylate
PubChem CID46459730
Molecular FormulaC17H11BrN2O2S
Molecular Weight387.26 g/mol
Exact Mass385.97
IUPAC Name1,3-benzothiazol-2-ylmethyl 3-bromo-1H-indole-2-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)c1[nH]c2ccccc2c1Br
InChIInChI=1S/C17H11BrN2O2S/c18-15-10-5-1-2-6-11(10)20-16(15)17(21)22-9-14-19-12-7-3-4-8-13(12)23-14/h1-8,20H,9H2
InChIKeyHZCRFEHYHJYBFJ-UHFFFAOYSA-N
XLogP4.90
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzothiazol-2-ylmethyl 2-(2-methyl-1H-indol-3-yl)acetate
CID 38339297
1,3-benzothiazol-2-ylmethyl anthracene-9-carboxylate
CID 2438256
1,3-benzothiazol-2-ylmethyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 4855947
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 2-bromo-4-fluorobenzoate
CID 8837375
1,3-benzothiazol-2-ylmethyl 4-(hydroxymethyl)benzoate
CID 2537834
1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate
CID 722271
1,3-benzothiazol-2-ylmethyl pyridine-3-carboxylate
CID 9413481
1,3-benzothiazol-2-ylmethyl 3,4,5-trichloropyridine-2-carboxylate
CID 2484851
1,3-benzothiazol-2-ylmethyl 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate
CID 75413647
1,3-benzothiazol-2-ylmethyl 2,5-dichlorobenzoate
CID 2398017

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-bromo-1H-indole-2-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-bromo-1H-indole-2-carboxylate (CID 46459730) is 1,3-benzothiazol-2-ylmethyl 3-bromo-1H-indole-2-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 3-bromo-1H-indole-2-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 3-bromo-1H-indole-2-carboxylate is O=C(OCc1nc2ccccc2s1)c1[nH]c2ccccc2c1Br.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 3-bromo-1H-indole-2-carboxylate?
The InChIKey is HZCRFEHYHJYBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2O2S/c18-15-10-5-1-2-6-11(10)20-16(15)17(21)22-9-14-19-12-7-3-4-8-13(12)23-14/h1-8,20H,9H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 3-bromo-1H-indole-2-carboxylate?
1,3-benzothiazol-2-ylmethyl 3-bromo-1H-indole-2-carboxylate has a molecular weight of 387.26 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 3-bromo-1H-indole-2-carboxylate is sourced from PubChem (CID 46459730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).