methyl 2-[6-bromo-2-[2-(3,4-dimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate

C20H19BrN2O3S — CID 41342863

IUPACmethyl 2-[6-bromo-2-[2-(3,4-dimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(C)c(C)c2)sc2cc(Br)ccc21
InChIInChI=1S/C20H19BrN2O3S/c1-12-4-5-14(8-13(12)2)9-18(24)22-20-23(11-19(25)26-3)16-7-6-15(21)10-17(16)27-20/h4-8,10H,9,11H2,1-3H3/b22-20-
InChIKeyVEGMYVMGVXLPLF-XDOYNYLZSA-N
MW447.35 g/mol
LogP3.93
Rot. Bonds4

About methyl 2-[6-bromo-2-[2-(3,4-dimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-bromo-2-[2-(3,4-dimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 41342863) has the molecular formula C20H19BrN2O3S and a molecular weight of 447.35 g/mol. Its IUPAC name is methyl 2-[6-bromo-2-[2-(3,4-dimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-bromo-2-[2-(3,4-dimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID41342863
Molecular FormulaC20H19BrN2O3S
Molecular Weight447.35 g/mol
Exact Mass446.03
IUPAC Namemethyl 2-[6-bromo-2-[2-(3,4-dimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(C)c(C)c2)sc2cc(Br)ccc21
InChIInChI=1S/C20H19BrN2O3S/c1-12-4-5-14(8-13(12)2)9-18(24)22-20-23(11-19(25)26-3)16-7-6-15(21)10-17(16)27-20/h4-8,10H,9,11H2,1-3H3/b22-20-
InChIKeyVEGMYVMGVXLPLF-XDOYNYLZSA-N
XLogP3.93
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[6-bromo-2-[2-(3,4-dimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41342877
methyl 2-[2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16848341
N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxy-3-methylphenyl)acetamide
CID 16848371
methyl 2-[2-[2-(3,4-dimethylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851532
ethyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 16848339
methyl 2-[2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 16848345
methyl 2-[2-[2-(4-fluorophenyl)acetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 40697914
methyl 2-[6-chloro-2-[2-(4-chlorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16912314
methyl 2-[6-bromo-2-(2,2-dimethylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 4181003
methyl 2-[6-bromo-2-(cyclobutanecarbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 43940982
methyl 2-[6-ethyl-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694547
methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate
CID 16848354

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-bromo-2-[2-(3,4-dimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-bromo-2-[2-(3,4-dimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 41342863) is methyl 2-[6-bromo-2-[2-(3,4-dimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-bromo-2-[2-(3,4-dimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-bromo-2-[2-(3,4-dimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)Cc2ccc(C)c(C)c2)sc2cc(Br)ccc21.
What is the InChIKey of methyl 2-[6-bromo-2-[2-(3,4-dimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is VEGMYVMGVXLPLF-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H19BrN2O3S/c1-12-4-5-14(8-13(12)2)9-18(24)22-20-23(11-19(25)26-3)16-7-6-15(21)10-17(16)27-20/h4-8,10H,9,11H2,1-3H3/b22-20-.
What are the key properties of methyl 2-[6-bromo-2-[2-(3,4-dimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-bromo-2-[2-(3,4-dimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 447.35 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-bromo-2-[2-(3,4-dimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41342863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).