methyl 2-(2-imino-6-methyl-1,3-benzothiazol-3-yl)acetate;hydrobromide

C11H13BrN2O2S — CID 71778886

IUPACmethyl 2-(2-imino-6-methyl-1,3-benzothiazol-3-yl)acetate;hydrobromide
SMILESBr.[H]/N=c1\sc2cc(C)ccc2n1CC(=O)OC
InChIInChI=1S/C11H12N2O2S.BrH/c1-7-3-4-8-9(5-7)16-11(12)13(8)6-10(14)15-2;/h3-5,12H,6H2,1-2H3;1H/b12-11-;
InChIKeyWHRQDQBGFLCFTO-AFEZEDKISA-N
MW317.21 g/mol
LogP2.24
Rot. Bonds2

About methyl 2-(2-imino-6-methyl-1,3-benzothiazol-3-yl)acetate;hydrobromide

methyl 2-(2-imino-6-methyl-1,3-benzothiazol-3-yl)acetate;hydrobromide (PubChem CID 71778886) has the molecular formula C11H13BrN2O2S and a molecular weight of 317.21 g/mol. Its IUPAC name is methyl 2-(2-imino-6-methyl-1,3-benzothiazol-3-yl)acetate;hydrobromide.

Molecular Properties

Compound Namemethyl 2-(2-imino-6-methyl-1,3-benzothiazol-3-yl)acetate;hydrobromide
PubChem CID71778886
Molecular FormulaC11H13BrN2O2S
Molecular Weight317.21 g/mol
Exact Mass315.99
IUPAC Namemethyl 2-(2-imino-6-methyl-1,3-benzothiazol-3-yl)acetate;hydrobromide
SMILESBr.[H]/N=c1\sc2cc(C)ccc2n1CC(=O)OC
InChIInChI=1S/C11H12N2O2S.BrH/c1-7-3-4-8-9(5-7)16-11(12)13(8)6-10(14)15-2;/h3-5,12H,6H2,1-2H3;1H/b12-11-;
InChIKeyWHRQDQBGFLCFTO-AFEZEDKISA-N
XLogP2.24
TPSA55.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2-imino-5,6-dimethoxy-1,3-benzothiazol-3-yl)acetate
CID 71778892
ethyl 2-(2-imino-6-sulfamoyl-1,3-benzothiazol-3-yl)acetate
CID 56724910
2-(2-imino-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide
CID 11682056
methyl 2-[6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40849553
methyl 2-[2-(3-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4560558
methyl 2-[6-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41343048
methyl 2-[2-(3,4-diethoxybenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 43939671
methyl 2-[2-(2-cyclopentylacetyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 43939666
methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4564753
methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4592349
methyl 2-imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 71778926
methyl 2-[6-methyl-2-(3-methyl-1,2-oxazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16880042

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-imino-6-methyl-1,3-benzothiazol-3-yl)acetate;hydrobromide?
The IUPAC name of methyl 2-(2-imino-6-methyl-1,3-benzothiazol-3-yl)acetate;hydrobromide (CID 71778886) is methyl 2-(2-imino-6-methyl-1,3-benzothiazol-3-yl)acetate;hydrobromide.
What is the SMILES notation for methyl 2-(2-imino-6-methyl-1,3-benzothiazol-3-yl)acetate;hydrobromide?
The canonical SMILES for methyl 2-(2-imino-6-methyl-1,3-benzothiazol-3-yl)acetate;hydrobromide is Br.[H]/N=c1\sc2cc(C)ccc2n1CC(=O)OC.
What is the InChIKey of methyl 2-(2-imino-6-methyl-1,3-benzothiazol-3-yl)acetate;hydrobromide?
The InChIKey is WHRQDQBGFLCFTO-AFEZEDKISA-N. The full InChI is InChI=1S/C11H12N2O2S.BrH/c1-7-3-4-8-9(5-7)16-11(12)13(8)6-10(14)15-2;/h3-5,12H,6H2,1-2H3;1H/b12-11-;.
What are the key properties of methyl 2-(2-imino-6-methyl-1,3-benzothiazol-3-yl)acetate;hydrobromide?
methyl 2-(2-imino-6-methyl-1,3-benzothiazol-3-yl)acetate;hydrobromide has a molecular weight of 317.21 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-imino-6-methyl-1,3-benzothiazol-3-yl)acetate;hydrobromide is sourced from PubChem (CID 71778886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).