methyl 2-[(2Z)-6-bromo-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl]acetate

C14H11BrN2O4S3 — CID 16938099

IUPACmethyl 2-[(2Z)-6-bromo-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/S(=O)(=O)c2cccs2)sc2cc(Br)ccc21
InChIInChI=1S/C14H11BrN2O4S3/c1-21-12(18)8-17-10-5-4-9(15)7-11(10)23-14(17)16-24(19,20)13-3-2-6-22-13/h2-7H,8H2,1H3/b16-14-
InChIKeyAGGQMGDJNPQUAF-PEZBUJJGSA-N
MW447.36 g/mol
LogP2.99
Rot. Bonds4

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

methyl 2-[(2Z)-6-bromo-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl]acetate (PubChem CID 16938099) has the molecular formula C14H11BrN2O4S3 and a molecular weight of 447.36 g/mol. Its IUPAC name is methyl 2-[(2Z)-6-bromo-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2Z)-6-bromo-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl]acetate
PubChem CID16938099
Molecular FormulaC14H11BrN2O4S3
Molecular Weight447.36 g/mol
Exact Mass445.91
IUPAC Namemethyl 2-[(2Z)-6-bromo-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/S(=O)(=O)c2cccs2)sc2cc(Br)ccc21
InChIInChI=1S/C14H11BrN2O4S3/c1-21-12(18)8-17-10-5-4-9(15)7-11(10)23-14(17)16-24(19,20)13-3-2-6-22-13/h2-7H,8H2,1H3/b16-14-
InChIKeyAGGQMGDJNPQUAF-PEZBUJJGSA-N
XLogP2.99
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 2-(6-bromo-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate
CID 40892400
methyl 2-(6-methylsulfanyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate
CID 40892505
methyl 2-[(2Z)-6-bromo-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937248
ethyl 2-(6-methoxy-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate
CID 40892418
ethyl 2-(6-sulfamoyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate
CID 40892417
methyl 2-(5,7-dimethyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate
CID 40892349
methyl 2-[6-bromo-2-(2,2-dimethylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 4181003
methyl 3-prop-2-ynyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate
CID 40892439
methyl 2-[6-bromo-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4547054
methyl 2-[6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40849553
methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-6-bromo-1,3-benzothiazol-3-yl]acetate
CID 4110533
methyl 2-[6-bromo-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4080596

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2Z)-6-bromo-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[(2Z)-6-bromo-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl]acetate (CID 16938099) is methyl 2-[(2Z)-6-bromo-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[(2Z)-6-bromo-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[(2Z)-6-bromo-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/S(=O)(=O)c2cccs2)sc2cc(Br)ccc21.
What is the InChIKey of methyl 2-[(2Z)-6-bromo-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is AGGQMGDJNPQUAF-PEZBUJJGSA-N. The full InChI is InChI=1S/C14H11BrN2O4S3/c1-21-12(18)8-17-10-5-4-9(15)7-11(10)23-14(17)16-24(19,20)13-3-2-6-22-13/h2-7H,8H2,1H3/b16-14-.
What are the key properties of methyl 2-[(2Z)-6-bromo-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[(2Z)-6-bromo-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 447.36 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2Z)-6-bromo-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16938099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).