methyl 2-[6-bromo-2-(2,2-dimethylpropanoylimino)-1,3-benzothiazol-3-yl]acetate

C15H17BrN2O3S — CID 4181003

IUPACmethyl 2-[6-bromo-2-(2,2-dimethylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)C(C)(C)C)sc2cc(Br)ccc21
InChIInChI=1S/C15H17BrN2O3S/c1-15(2,3)13(20)17-14-18(8-12(19)21-4)10-6-5-9(16)7-11(10)22-14/h5-7H,8H2,1-4H3/b17-14-
InChIKeyKKSIPRVGVHUCMZ-VKAVYKQESA-N
MW385.28 g/mol
LogP3.11
Rot. Bonds2

About methyl 2-[6-bromo-2-(2,2-dimethylpropanoylimino)-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-bromo-2-(2,2-dimethylpropanoylimino)-1,3-benzothiazol-3-yl]acetate (PubChem CID 4181003) has the molecular formula C15H17BrN2O3S and a molecular weight of 385.28 g/mol. Its IUPAC name is methyl 2-[6-bromo-2-(2,2-dimethylpropanoylimino)-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-bromo-2-(2,2-dimethylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
PubChem CID4181003
Molecular FormulaC15H17BrN2O3S
Molecular Weight385.28 g/mol
Exact Mass384.01
IUPAC Namemethyl 2-[6-bromo-2-(2,2-dimethylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)C(C)(C)C)sc2cc(Br)ccc21
InChIInChI=1S/C15H17BrN2O3S/c1-15(2,3)13(20)17-14-18(8-12(19)21-4)10-6-5-9(16)7-11(10)22-14/h5-7H,8H2,1-4H3/b17-14-
InChIKeyKKSIPRVGVHUCMZ-VKAVYKQESA-N
XLogP3.11
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.28
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[6-bromo-2-(2,2-dimethylpropanoylimino)-1,3-benzothiazol-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[6-bromo-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4080596
methyl 2-[6-bromo-2-(cyclobutanecarbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 43940982
methyl 2-[6-bromo-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4547054
N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,2-dimethylpropanamide
CID 4525436
methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-6-bromo-1,3-benzothiazol-3-yl]acetate
CID 4110533
methyl 2-[6-bromo-2-[2-(3,4-dimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41342863
methyl 2-[6-bromo-2-(3-phenylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 4564754
methyl 2-[2-(4-bromobenzoyl)imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 40996513
methyl 2-[(2Z)-6-bromo-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937248
methyl 2-[2-(2,2-dimethylpropanoylimino)-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851439
methyl 2-(6-bromo-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate
CID 40892400
methyl 2-[(2Z)-6-bromo-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16938099

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-bromo-2-(2,2-dimethylpropanoylimino)-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-bromo-2-(2,2-dimethylpropanoylimino)-1,3-benzothiazol-3-yl]acetate (CID 4181003) is methyl 2-[6-bromo-2-(2,2-dimethylpropanoylimino)-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-bromo-2-(2,2-dimethylpropanoylimino)-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-bromo-2-(2,2-dimethylpropanoylimino)-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)C(C)(C)C)sc2cc(Br)ccc21.
What is the InChIKey of methyl 2-[6-bromo-2-(2,2-dimethylpropanoylimino)-1,3-benzothiazol-3-yl]acetate?
The InChIKey is KKSIPRVGVHUCMZ-VKAVYKQESA-N. The full InChI is InChI=1S/C15H17BrN2O3S/c1-15(2,3)13(20)17-14-18(8-12(19)21-4)10-6-5-9(16)7-11(10)22-14/h5-7H,8H2,1-4H3/b17-14-.
What are the key properties of methyl 2-[6-bromo-2-(2,2-dimethylpropanoylimino)-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-bromo-2-(2,2-dimethylpropanoylimino)-1,3-benzothiazol-3-yl]acetate has a molecular weight of 385.28 g/mol, XLogP of 3.11, 2 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-(2,2-dimethylpropanoylimino)-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4181003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).