6-bromo-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzothiazol-2-amine

C12H10BrN3S2 — CID 79528088

IUPAC6-bromo-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzothiazol-2-amine
SMILESBrc1ccc2nc(NCCc3nccs3)sc2c1
InChIInChI=1S/C12H10BrN3S2/c13-8-1-2-9-10(7-8)18-12(16-9)15-4-3-11-14-5-6-17-11/h1-2,5-7H,3-4H2,(H,15,16)
InChIKeyVULHWJNYJHAWLF-UHFFFAOYSA-N
MW340.27 g/mol
LogP4.17
Rot. Bonds4

About 6-bromo-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzothiazol-2-amine

6-bromo-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzothiazol-2-amine (PubChem CID 79528088) has the molecular formula C12H10BrN3S2 and a molecular weight of 340.27 g/mol. Its IUPAC name is 6-bromo-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-bromo-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzothiazol-2-amine
PubChem CID79528088
Molecular FormulaC12H10BrN3S2
Molecular Weight340.27 g/mol
Exact Mass338.95
IUPAC Name6-bromo-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzothiazol-2-amine
SMILESBrc1ccc2nc(NCCc3nccs3)sc2c1
InChIInChI=1S/C12H10BrN3S2/c13-8-1-2-9-10(7-8)18-12(16-9)15-4-3-11-14-5-6-17-11/h1-2,5-7H,3-4H2,(H,15,16)
InChIKeyVULHWJNYJHAWLF-UHFFFAOYSA-N
XLogP4.17
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzothiazol-2-amine
CID 79142765
6-bromo-2-(1,3-thiazol-2-ylmethyl)-1,3-benzothiazole
CID 158770073
6-bromo-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-amine
CID 106049310
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-(2,2,3-trimethylbutyl)-1,3-benzothiazol-2-amine
CID 114101102
2-[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]ethoxy]ethanol
CID 166270828
6-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-benzothiazol-2-amine
CID 114188125
4,6-difluoro-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzothiazol-2-amine
CID 171705385
N-(6-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine
CID 79528606
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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-bromo-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzothiazol-2-amine (CID 79528088) is 6-bromo-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-bromo-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-bromo-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzothiazol-2-amine is Brc1ccc2nc(NCCc3nccs3)sc2c1.
What is the InChIKey of 6-bromo-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzothiazol-2-amine?
The InChIKey is VULHWJNYJHAWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3S2/c13-8-1-2-9-10(7-8)18-12(16-9)15-4-3-11-14-5-6-17-11/h1-2,5-7H,3-4H2,(H,15,16).
What are the key properties of 6-bromo-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzothiazol-2-amine?
6-bromo-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzothiazol-2-amine has a molecular weight of 340.27 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 79528088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).