methyl 2-(5,7-dimethyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate

C16H16N2O4S3 — CID 40892349

IUPACmethyl 2-(5,7-dimethyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate
SMILESCOC(=O)Cn1c(=NS(=O)(=O)c2cccs2)sc2c(C)cc(C)cc21
InChIInChI=1S/C16H16N2O4S3/c1-10-7-11(2)15-12(8-10)18(9-13(19)22-3)16(24-15)17-25(20,21)14-5-4-6-23-14/h4-8H,9H2,1-3H3
InChIKeyJMYCZSYASSJDFS-UHFFFAOYSA-N
MW396.52 g/mol
LogP2.84
Rot. Bonds4

About methyl 2-(5,7-dimethyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate

methyl 2-(5,7-dimethyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate (PubChem CID 40892349) has the molecular formula C16H16N2O4S3 and a molecular weight of 396.52 g/mol. Its IUPAC name is methyl 2-(5,7-dimethyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5,7-dimethyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate
PubChem CID40892349
Molecular FormulaC16H16N2O4S3
Molecular Weight396.52 g/mol
Exact Mass396.03
IUPAC Namemethyl 2-(5,7-dimethyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate
SMILESCOC(=O)Cn1c(=NS(=O)(=O)c2cccs2)sc2c(C)cc(C)cc21
InChIInChI=1S/C16H16N2O4S3/c1-10-7-11(2)15-12(8-10)18(9-13(19)22-3)16(24-15)17-25(20,21)14-5-4-6-23-14/h4-8H,9H2,1-3H3
InChIKeyJMYCZSYASSJDFS-UHFFFAOYSA-N
XLogP2.84
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-(5,7-dimethyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate with MolForge

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Related Compounds

(NZ)-N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 16938057
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
methyl 2-(6-methylsulfanyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate
CID 40892505
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-[2-[4-(benzenesulfonamido)benzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 121043705
methyl 2-[5,7-dimethyl-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153832
methyl 2-[5,7-dimethyl-2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43939635
methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 7153664
methyl 2-[6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40849553
N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 40849518

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5,7-dimethyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate?
The IUPAC name of methyl 2-(5,7-dimethyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate (CID 40892349) is methyl 2-(5,7-dimethyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate.
What is the SMILES notation for methyl 2-(5,7-dimethyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate?
The canonical SMILES for methyl 2-(5,7-dimethyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate is COC(=O)Cn1c(=NS(=O)(=O)c2cccs2)sc2c(C)cc(C)cc21.
What is the InChIKey of methyl 2-(5,7-dimethyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate?
The InChIKey is JMYCZSYASSJDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S3/c1-10-7-11(2)15-12(8-10)18(9-13(19)22-3)16(24-15)17-25(20,21)14-5-4-6-23-14/h4-8H,9H2,1-3H3.
What are the key properties of methyl 2-(5,7-dimethyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate?
methyl 2-(5,7-dimethyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate has a molecular weight of 396.52 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5,7-dimethyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate is sourced from PubChem (CID 40892349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).