6-bromo-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3-benzothiazol-2-amine

C12H10BrN3S2 — CID 79528351

IUPAC6-bromo-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3-benzothiazol-2-amine
SMILESCc1ncsc1CNc1nc2ccc(Br)cc2s1
InChIInChI=1S/C12H10BrN3S2/c1-7-11(17-6-15-7)5-14-12-16-9-3-2-8(13)4-10(9)18-12/h2-4,6H,5H2,1H3,(H,14,16)
InChIKeyOAFAYKCZWHPNJF-UHFFFAOYSA-N
MW340.27 g/mol
LogP4.44
Rot. Bonds3

About 6-bromo-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3-benzothiazol-2-amine

6-bromo-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3-benzothiazol-2-amine (PubChem CID 79528351) has the molecular formula C12H10BrN3S2 and a molecular weight of 340.27 g/mol. Its IUPAC name is 6-bromo-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-bromo-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3-benzothiazol-2-amine
PubChem CID79528351
Molecular FormulaC12H10BrN3S2
Molecular Weight340.27 g/mol
Exact Mass338.95
IUPAC Name6-bromo-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3-benzothiazol-2-amine
SMILESCc1ncsc1CNc1nc2ccc(Br)cc2s1
InChIInChI=1S/C12H10BrN3S2/c1-7-11(17-6-15-7)5-14-12-16-9-3-2-8(13)4-10(9)18-12/h2-4,6H,5H2,1H3,(H,14,16)
InChIKeyOAFAYKCZWHPNJF-UHFFFAOYSA-N
XLogP4.44
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-fluoro-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3-benzothiazol-2-amine
CID 79143401
6-bromo-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzothiazol-2-amine
CID 79528435
6-bromo-N-[(3-methyl-2-pyridinyl)methyl]-1,3-benzothiazol-2-amine
CID 79528692
6-bromo-N-(2,2,3-trimethylbutyl)-1,3-benzothiazol-2-amine
CID 114101102
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-[(2,4-difluorophenyl)methyl]-1,3-benzothiazol-2-amine
CID 79527745
6-bromo-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzothiazol-2-amine
CID 79528088
6-bromo-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-amine
CID 79533816
N-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine
CID 79533762
N-(6-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine
CID 79528606

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-bromo-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3-benzothiazol-2-amine (CID 79528351) is 6-bromo-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-bromo-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-bromo-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3-benzothiazol-2-amine is Cc1ncsc1CNc1nc2ccc(Br)cc2s1.
What is the InChIKey of 6-bromo-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3-benzothiazol-2-amine?
The InChIKey is OAFAYKCZWHPNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3S2/c1-7-11(17-6-15-7)5-14-12-16-9-3-2-8(13)4-10(9)18-12/h2-4,6H,5H2,1H3,(H,14,16).
What are the key properties of 6-bromo-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3-benzothiazol-2-amine?
6-bromo-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3-benzothiazol-2-amine has a molecular weight of 340.27 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 79528351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).