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

C19H17BrN2O5S — CID 4080596

IUPACmethyl 2-[6-bromo-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)sc2cc(Br)ccc21
InChIInChI=1S/C19H17BrN2O5S/c1-25-14-7-4-11(8-15(14)26-2)18(24)21-19-22(10-17(23)27-3)13-6-5-12(20)9-16(13)28-19/h4-9H,10H2,1-3H3/b21-19-
InChIKeyXEBFMLFYXFCPAT-VZCXRCSSSA-N
MW465.33 g/mol
LogP3.40
Rot. Bonds5

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

methyl 2-[6-bromo-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 4080596) has the molecular formula C19H17BrN2O5S and a molecular weight of 465.33 g/mol. Its IUPAC name is methyl 2-[6-bromo-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-bromo-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID4080596
Molecular FormulaC19H17BrN2O5S
Molecular Weight465.33 g/mol
Exact Mass464.00
IUPAC Namemethyl 2-[6-bromo-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)sc2cc(Br)ccc21
InChIInChI=1S/C19H17BrN2O5S/c1-25-14-7-4-11(8-15(14)26-2)18(24)21-19-22(10-17(23)27-3)13-6-5-12(20)9-16(13)28-19/h4-9H,10H2,1-3H3/b21-19-
InChIKeyXEBFMLFYXFCPAT-VZCXRCSSSA-N
XLogP3.40
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.33
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[2-(3,4-dimethoxybenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997239
methyl 2-[6-bromo-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4547054
methyl 2-[6-bromo-2-(2,2-dimethylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 4181003
methyl 2-[2-(4-bromobenzoyl)imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 40996513
methyl 2-(3,4-diethoxybenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 43939767
methyl 2-[2-(3,4-diethoxybenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 43939671
ethyl 2-[2-(4-bromobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41007564
methyl 2-[6-bromo-2-(cyclobutanecarbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 43940982
methyl 2-[6-bromo-2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 5065596
methyl 2-[4,6-dichloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204726
methyl 2-[6-ethoxy-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4671226
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-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-bromo-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 4080596) is methyl 2-[6-bromo-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-bromo-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-bromo-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)sc2cc(Br)ccc21.
What is the InChIKey of methyl 2-[6-bromo-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is XEBFMLFYXFCPAT-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H17BrN2O5S/c1-25-14-7-4-11(8-15(14)26-2)18(24)21-19-22(10-17(23)27-3)13-6-5-12(20)9-16(13)28-19/h4-9H,10H2,1-3H3/b21-19-.
What are the key properties of methyl 2-[6-bromo-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-bromo-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 465.33 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-bromo-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4080596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).