6-bromo-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzothiazol-2-amine

C13H11BrN2S2 — CID 79528435

IUPAC6-bromo-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzothiazol-2-amine
SMILESCc1ccc(CNc2nc3ccc(Br)cc3s2)s1
InChIInChI=1S/C13H11BrN2S2/c1-8-2-4-10(17-8)7-15-13-16-11-5-3-9(14)6-12(11)18-13/h2-6H,7H2,1H3,(H,15,16)
InChIKeyAVJZKRTWTLDMLG-UHFFFAOYSA-N
MW339.28 g/mol
LogP5.04
Rot. Bonds3

About 6-bromo-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzothiazol-2-amine

6-bromo-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzothiazol-2-amine (PubChem CID 79528435) has the molecular formula C13H11BrN2S2 and a molecular weight of 339.28 g/mol. Its IUPAC name is 6-bromo-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-bromo-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzothiazol-2-amine
PubChem CID79528435
Molecular FormulaC13H11BrN2S2
Molecular Weight339.28 g/mol
Exact Mass337.95
IUPAC Name6-bromo-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzothiazol-2-amine
SMILESCc1ccc(CNc2nc3ccc(Br)cc3s2)s1
InChIInChI=1S/C13H11BrN2S2/c1-8-2-4-10(17-8)7-15-13-16-11-5-3-9(14)6-12(11)18-13/h2-6H,7H2,1H3,(H,15,16)
InChIKeyAVJZKRTWTLDMLG-UHFFFAOYSA-N
XLogP5.04
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.28
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzothiazol-2-amine
CID 62057975
6-bromo-N-[(3-methyl-2-pyridinyl)methyl]-1,3-benzothiazol-2-amine
CID 79528692
6-bromo-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3-benzothiazol-2-amine
CID 79528351
6-bromo-N-(2,2,3-trimethylbutyl)-1,3-benzothiazol-2-amine
CID 114101102
6-bromo-N-[(5-methylthiophen-2-yl)methyl]naphthalen-2-amine
CID 81259786
6-bromo-N-(4-methylpentyl)-1,3-benzothiazol-2-amine
CID 79527747
6-bromo-N-octyl-1,3-benzothiazol-2-amine
CID 115569155
6-bromo-N-[(2,4-difluorophenyl)methyl]-1,3-benzothiazol-2-amine
CID 79527745
6-bromo-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-amine
CID 79533816
2,4-dibromo-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 43683008
4-bromo-N-[(5-methylthiophen-2-yl)methyl]-1,3-thiazol-2-amine
CID 79399143
6-bromo-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-amine
CID 106049310

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-bromo-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzothiazol-2-amine (CID 79528435) is 6-bromo-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-bromo-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-bromo-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzothiazol-2-amine is Cc1ccc(CNc2nc3ccc(Br)cc3s2)s1.
What is the InChIKey of 6-bromo-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzothiazol-2-amine?
The InChIKey is AVJZKRTWTLDMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2S2/c1-8-2-4-10(17-8)7-15-13-16-11-5-3-9(14)6-12(11)18-13/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 6-bromo-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzothiazol-2-amine?
6-bromo-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzothiazol-2-amine has a molecular weight of 339.28 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 79528435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).