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

C18H15BrN2O4S — CID 4547054

IUPACmethyl 2-[6-bromo-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cccc(OC)c2)sc2cc(Br)ccc21
InChIInChI=1S/C18H15BrN2O4S/c1-24-13-5-3-4-11(8-13)17(23)20-18-21(10-16(22)25-2)14-7-6-12(19)9-15(14)26-18/h3-9H,10H2,1-2H3/b20-18-
InChIKeyJQEGNHLFTOTGGJ-ZZEZOPTASA-N
MW435.30 g/mol
LogP3.39
Rot. Bonds4

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

methyl 2-[6-bromo-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 4547054) has the molecular formula C18H15BrN2O4S and a molecular weight of 435.30 g/mol. Its IUPAC name is methyl 2-[6-bromo-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-bromo-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID4547054
Molecular FormulaC18H15BrN2O4S
Molecular Weight435.30 g/mol
Exact Mass433.99
IUPAC Namemethyl 2-[6-bromo-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cccc(OC)c2)sc2cc(Br)ccc21
InChIInChI=1S/C18H15BrN2O4S/c1-24-13-5-3-4-11(8-13)17(23)20-18-21(10-16(22)25-2)14-7-6-12(19)9-15(14)26-18/h3-9H,10H2,1-2H3/b20-18-
InChIKeyJQEGNHLFTOTGGJ-ZZEZOPTASA-N
XLogP3.39
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.30
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[6-bromo-2-(3-methoxybenzoyl)imino-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-acetamido-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4688753
N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methoxybenzamide
CID 5152641
methyl 2-[6-bromo-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4080596
methyl 2-[2-(3-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 4142709
methyl 3-[6-methoxy-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8612382
methyl 2-[2-(3-ethylsulfanylbenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 40697541
methyl 2-[6-bromo-2-(2,2-dimethylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 4181003
ethyl 2-[2-(3-methoxybenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 40697718
methyl 2-[6-methoxy-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 121043402
methyl 2-[2-(4-bromobenzoyl)imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 40996513
ethyl 2-[2-(3-methoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 4671221
methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-6-bromo-1,3-benzothiazol-3-yl]acetate
CID 4110533

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-bromo-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-bromo-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 4547054) is methyl 2-[6-bromo-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-bromo-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-bromo-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2cccc(OC)c2)sc2cc(Br)ccc21.
What is the InChIKey of methyl 2-[6-bromo-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is JQEGNHLFTOTGGJ-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H15BrN2O4S/c1-24-13-5-3-4-11(8-13)17(23)20-18-21(10-16(22)25-2)14-7-6-12(19)9-15(14)26-18/h3-9H,10H2,1-2H3/b20-18-.
What are the key properties of methyl 2-[6-bromo-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-bromo-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 435.30 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-bromo-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4547054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).