5-bromo-N-(3-propan-2-ylphenyl)-1,3-benzothiazol-2-amine

C16H15BrN2S — CID 43307054

IUPAC5-bromo-N-(3-propan-2-ylphenyl)-1,3-benzothiazol-2-amine
SMILESCC(C)c1cccc(Nc2nc3cc(Br)ccc3s2)c1
InChIInChI=1S/C16H15BrN2S/c1-10(2)11-4-3-5-13(8-11)18-16-19-14-9-12(17)6-7-15(14)20-16/h3-10H,1-2H3,(H,18,19)
InChIKeyPEKLDESCDCYGQQ-UHFFFAOYSA-N
MW347.28 g/mol
LogP5.93
Rot. Bonds3

About 5-bromo-N-(3-propan-2-ylphenyl)-1,3-benzothiazol-2-amine

5-bromo-N-(3-propan-2-ylphenyl)-1,3-benzothiazol-2-amine (PubChem CID 43307054) has the molecular formula C16H15BrN2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 5-bromo-N-(3-propan-2-ylphenyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-bromo-N-(3-propan-2-ylphenyl)-1,3-benzothiazol-2-amine
PubChem CID43307054
Molecular FormulaC16H15BrN2S
Molecular Weight347.28 g/mol
Exact Mass346.01
IUPAC Name5-bromo-N-(3-propan-2-ylphenyl)-1,3-benzothiazol-2-amine
SMILESCC(C)c1cccc(Nc2nc3cc(Br)ccc3s2)c1
InChIInChI=1S/C16H15BrN2S/c1-10(2)11-4-3-5-13(8-11)18-16-19-14-9-12(17)6-7-15(14)20-16/h3-10H,1-2H3,(H,18,19)
InChIKeyPEKLDESCDCYGQQ-UHFFFAOYSA-N
XLogP5.93
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.28
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3-propan-2-ylphenyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 5-bromo-N-(3-propan-2-ylphenyl)-1,3-benzothiazol-2-amine (CID 43307054) is 5-bromo-N-(3-propan-2-ylphenyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-bromo-N-(3-propan-2-ylphenyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-bromo-N-(3-propan-2-ylphenyl)-1,3-benzothiazol-2-amine is CC(C)c1cccc(Nc2nc3cc(Br)ccc3s2)c1.
What is the InChIKey of 5-bromo-N-(3-propan-2-ylphenyl)-1,3-benzothiazol-2-amine?
The InChIKey is PEKLDESCDCYGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2S/c1-10(2)11-4-3-5-13(8-11)18-16-19-14-9-12(17)6-7-15(14)20-16/h3-10H,1-2H3,(H,18,19).
What are the key properties of 5-bromo-N-(3-propan-2-ylphenyl)-1,3-benzothiazol-2-amine?
5-bromo-N-(3-propan-2-ylphenyl)-1,3-benzothiazol-2-amine has a molecular weight of 347.28 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3-propan-2-ylphenyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 43307054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).