6-bromo-N-(1,4-dioxan-2-ylmethyl)-N-methyl-1,3-benzothiazol-2-amine

C13H15BrN2O2S — CID 155974732

IUPAC6-bromo-N-(1,4-dioxan-2-ylmethyl)-N-methyl-1,3-benzothiazol-2-amine
SMILESCN(CC1COCCO1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C13H15BrN2O2S/c1-16(7-10-8-17-4-5-18-10)13-15-11-3-2-9(14)6-12(11)19-13/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeyRFEBGOQGCILYMP-UHFFFAOYSA-N
MW343.25 g/mol
LogP2.91
Rot. Bonds3

About 6-bromo-N-(1,4-dioxan-2-ylmethyl)-N-methyl-1,3-benzothiazol-2-amine

6-bromo-N-(1,4-dioxan-2-ylmethyl)-N-methyl-1,3-benzothiazol-2-amine (PubChem CID 155974732) has the molecular formula C13H15BrN2O2S and a molecular weight of 343.25 g/mol. Its IUPAC name is 6-bromo-N-(1,4-dioxan-2-ylmethyl)-N-methyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-bromo-N-(1,4-dioxan-2-ylmethyl)-N-methyl-1,3-benzothiazol-2-amine
PubChem CID155974732
Molecular FormulaC13H15BrN2O2S
Molecular Weight343.25 g/mol
Exact Mass342.00
IUPAC Name6-bromo-N-(1,4-dioxan-2-ylmethyl)-N-methyl-1,3-benzothiazol-2-amine
SMILESCN(CC1COCCO1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C13H15BrN2O2S/c1-16(7-10-8-17-4-5-18-10)13-15-11-3-2-9(14)6-12(11)19-13/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeyRFEBGOQGCILYMP-UHFFFAOYSA-N
XLogP2.91
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(1,4-dioxan-2-ylmethyl)-N-methyl-1,3-benzothiazol-2-amine?
The IUPAC name of 6-bromo-N-(1,4-dioxan-2-ylmethyl)-N-methyl-1,3-benzothiazol-2-amine (CID 155974732) is 6-bromo-N-(1,4-dioxan-2-ylmethyl)-N-methyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-bromo-N-(1,4-dioxan-2-ylmethyl)-N-methyl-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-bromo-N-(1,4-dioxan-2-ylmethyl)-N-methyl-1,3-benzothiazol-2-amine is CN(CC1COCCO1)c1nc2ccc(Br)cc2s1.
What is the InChIKey of 6-bromo-N-(1,4-dioxan-2-ylmethyl)-N-methyl-1,3-benzothiazol-2-amine?
The InChIKey is RFEBGOQGCILYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2S/c1-16(7-10-8-17-4-5-18-10)13-15-11-3-2-9(14)6-12(11)19-13/h2-3,6,10H,4-5,7-8H2,1H3.
What are the key properties of 6-bromo-N-(1,4-dioxan-2-ylmethyl)-N-methyl-1,3-benzothiazol-2-amine?
6-bromo-N-(1,4-dioxan-2-ylmethyl)-N-methyl-1,3-benzothiazol-2-amine has a molecular weight of 343.25 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(1,4-dioxan-2-ylmethyl)-N-methyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 155974732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).