4-(6-bromo-1,3-benzothiazol-2-yl)-4-methyloxolan-3-amine

C12H13BrN2OS — CID 79534209

IUPAC4-(6-bromo-1,3-benzothiazol-2-yl)-4-methyloxolan-3-amine
SMILESCC1(c2nc3ccc(Br)cc3s2)COCC1N
InChIInChI=1S/C12H13BrN2OS/c1-12(6-16-5-10(12)14)11-15-8-3-2-7(13)4-9(8)17-11/h2-4,10H,5-6,14H2,1H3
InChIKeyLSJPKUKMXDNDQA-UHFFFAOYSA-N
MW313.22 g/mol
LogP2.67
Rot. Bonds1

About 4-(6-bromo-1,3-benzothiazol-2-yl)-4-methyloxolan-3-amine

4-(6-bromo-1,3-benzothiazol-2-yl)-4-methyloxolan-3-amine (PubChem CID 79534209) has the molecular formula C12H13BrN2OS and a molecular weight of 313.22 g/mol. Its IUPAC name is 4-(6-bromo-1,3-benzothiazol-2-yl)-4-methyloxolan-3-amine.

Molecular Properties

Compound Name4-(6-bromo-1,3-benzothiazol-2-yl)-4-methyloxolan-3-amine
PubChem CID79534209
Molecular FormulaC12H13BrN2OS
Molecular Weight313.22 g/mol
Exact Mass311.99
IUPAC Name4-(6-bromo-1,3-benzothiazol-2-yl)-4-methyloxolan-3-amine
SMILESCC1(c2nc3ccc(Br)cc3s2)COCC1N
InChIInChI=1S/C12H13BrN2OS/c1-12(6-16-5-10(12)14)11-15-8-3-2-7(13)4-9(8)17-11/h2-4,10H,5-6,14H2,1H3
InChIKeyLSJPKUKMXDNDQA-UHFFFAOYSA-N
XLogP2.67
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-1,3-benzothiazol-2-yl)-4-methyloxolan-3-amine?
The IUPAC name of 4-(6-bromo-1,3-benzothiazol-2-yl)-4-methyloxolan-3-amine (CID 79534209) is 4-(6-bromo-1,3-benzothiazol-2-yl)-4-methyloxolan-3-amine.
What is the SMILES notation for 4-(6-bromo-1,3-benzothiazol-2-yl)-4-methyloxolan-3-amine?
The canonical SMILES for 4-(6-bromo-1,3-benzothiazol-2-yl)-4-methyloxolan-3-amine is CC1(c2nc3ccc(Br)cc3s2)COCC1N.
What is the InChIKey of 4-(6-bromo-1,3-benzothiazol-2-yl)-4-methyloxolan-3-amine?
The InChIKey is LSJPKUKMXDNDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2OS/c1-12(6-16-5-10(12)14)11-15-8-3-2-7(13)4-9(8)17-11/h2-4,10H,5-6,14H2,1H3.
What are the key properties of 4-(6-bromo-1,3-benzothiazol-2-yl)-4-methyloxolan-3-amine?
4-(6-bromo-1,3-benzothiazol-2-yl)-4-methyloxolan-3-amine has a molecular weight of 313.22 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-1,3-benzothiazol-2-yl)-4-methyloxolan-3-amine is sourced from PubChem (CID 79534209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).