methyl 2-(6-methylsulfanyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate

C15H14N2O4S4 — CID 40892505

IUPACmethyl 2-(6-methylsulfanyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate
SMILESCOC(=O)Cn1c(=NS(=O)(=O)c2cccs2)sc2cc(SC)ccc21
InChIInChI=1S/C15H14N2O4S4/c1-21-13(18)9-17-11-6-5-10(22-2)8-12(11)24-15(17)16-25(19,20)14-4-3-7-23-14/h3-8H,9H2,1-2H3
InChIKeyODYLWLFMNAKCFK-UHFFFAOYSA-N
MW414.56 g/mol
LogP2.95
Rot. Bonds5

About methyl 2-(6-methylsulfanyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate

methyl 2-(6-methylsulfanyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate (PubChem CID 40892505) has the molecular formula C15H14N2O4S4 and a molecular weight of 414.56 g/mol. Its IUPAC name is methyl 2-(6-methylsulfanyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-methylsulfanyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate
PubChem CID40892505
Molecular FormulaC15H14N2O4S4
Molecular Weight414.56 g/mol
Exact Mass413.98
IUPAC Namemethyl 2-(6-methylsulfanyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate
SMILESCOC(=O)Cn1c(=NS(=O)(=O)c2cccs2)sc2cc(SC)ccc21
InChIInChI=1S/C15H14N2O4S4/c1-21-13(18)9-17-11-6-5-10(22-2)8-12(11)24-15(17)16-25(19,20)14-4-3-7-23-14/h3-8H,9H2,1-2H3
InChIKeyODYLWLFMNAKCFK-UHFFFAOYSA-N
XLogP2.95
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-(6-methylsulfanyl-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-[(2Z)-6-bromo-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16938099
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-[2-(2-acetylsulfanylacetyl)imino-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate
CID 16949396
methyl 3-prop-2-ynyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate
CID 40892439
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 40892331
methyl 2-[6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40849553
methyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate
CID 41340870
methyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 40892583
methyl 2-[2-[2-(4-methylsulfanylphenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 42525097

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-methylsulfanyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate?
The IUPAC name of methyl 2-(6-methylsulfanyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate (CID 40892505) is methyl 2-(6-methylsulfanyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate.
What is the SMILES notation for methyl 2-(6-methylsulfanyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate?
The canonical SMILES for methyl 2-(6-methylsulfanyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate is COC(=O)Cn1c(=NS(=O)(=O)c2cccs2)sc2cc(SC)ccc21.
What is the InChIKey of methyl 2-(6-methylsulfanyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate?
The InChIKey is ODYLWLFMNAKCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S4/c1-21-13(18)9-17-11-6-5-10(22-2)8-12(11)24-15(17)16-25(19,20)14-4-3-7-23-14/h3-8H,9H2,1-2H3.
What are the key properties of methyl 2-(6-methylsulfanyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate?
methyl 2-(6-methylsulfanyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate has a molecular weight of 414.56 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-methylsulfanyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate is sourced from PubChem (CID 40892505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).