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

C18H12BrN3O3S2 — CID 4110533

IUPACmethyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-6-bromo-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2nc3ccccc3s2)sc2cc(Br)ccc21
InChIInChI=1S/C18H12BrN3O3S2/c1-25-15(23)9-22-12-7-6-10(19)8-14(12)27-18(22)21-16(24)17-20-11-4-2-3-5-13(11)26-17/h2-8H,9H2,1H3/b21-18-
InChIKeyUQYJDDXBZBRAPH-UZYVYHOESA-N
MW462.35 g/mol
LogP3.99
Rot. Bonds3

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

methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-6-bromo-1,3-benzothiazol-3-yl]acetate (PubChem CID 4110533) has the molecular formula C18H12BrN3O3S2 and a molecular weight of 462.35 g/mol. Its IUPAC name is methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-6-bromo-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-6-bromo-1,3-benzothiazol-3-yl]acetate
PubChem CID4110533
Molecular FormulaC18H12BrN3O3S2
Molecular Weight462.35 g/mol
Exact Mass460.95
IUPAC Namemethyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-6-bromo-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2nc3ccccc3s2)sc2cc(Br)ccc21
InChIInChI=1S/C18H12BrN3O3S2/c1-25-15(23)9-22-12-7-6-10(19)8-14(12)27-18(22)21-16(24)17-20-11-4-2-3-5-13(11)26-17/h2-8H,9H2,1H3/b21-18-
InChIKeyUQYJDDXBZBRAPH-UZYVYHOESA-N
XLogP3.99
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.35
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide
CID 3381093
methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 3670199
methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 7153664
methyl 2-[6-bromo-2-(2,2-dimethylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 4181003
methyl 2-[6-bromo-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4547054
methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5-chloro-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41204731
methyl 3-[2-(1,3-benzothiazole-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983611
methyl 2-[6-bromo-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4080596
methyl 2-[6-bromo-2-(3-phenylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 4564754
methyl 2-[6-bromo-2-(cyclobutanecarbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 43940982
methyl 2-[(2Z)-6-bromo-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16938099
methyl 2-(6-bromo-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate
CID 40892400

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-6-bromo-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-6-bromo-1,3-benzothiazol-3-yl]acetate (CID 4110533) is methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-6-bromo-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-6-bromo-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-6-bromo-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2nc3ccccc3s2)sc2cc(Br)ccc21.
What is the InChIKey of methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-6-bromo-1,3-benzothiazol-3-yl]acetate?
The InChIKey is UQYJDDXBZBRAPH-UZYVYHOESA-N. The full InChI is InChI=1S/C18H12BrN3O3S2/c1-25-15(23)9-22-12-7-6-10(19)8-14(12)27-18(22)21-16(24)17-20-11-4-2-3-5-13(11)26-17/h2-8H,9H2,1H3/b21-18-.
What are the key properties of methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-6-bromo-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-6-bromo-1,3-benzothiazol-3-yl]acetate has a molecular weight of 462.35 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-6-bromo-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4110533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).