methyl 2-[2-(2-benzylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate

C19H18N2O3S2 — CID 42523483

IUPACmethyl 2-[2-(2-benzylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CSCc2ccccc2)sc2ccccc21
InChIInChI=1S/C19H18N2O3S2/c1-24-18(23)11-21-15-9-5-6-10-16(15)26-19(21)20-17(22)13-25-12-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3/b20-19-
InChIKeyOJOVNWPXJWXERE-VXPUYCOJSA-N
MW386.50 g/mol
LogP3.24
Rot. Bonds6

About methyl 2-[2-(2-benzylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(2-benzylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 42523483) has the molecular formula C19H18N2O3S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is methyl 2-[2-(2-benzylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2-benzylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID42523483
Molecular FormulaC19H18N2O3S2
Molecular Weight386.50 g/mol
Exact Mass386.08
IUPAC Namemethyl 2-[2-(2-benzylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CSCc2ccccc2)sc2ccccc21
InChIInChI=1S/C19H18N2O3S2/c1-24-18(23)11-21-15-9-5-6-10-16(15)26-19(21)20-17(22)13-25-12-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3/b20-19-
InChIKeyOJOVNWPXJWXERE-VXPUYCOJSA-N
XLogP3.24
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[2-(2-benzylsulfanylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 42523489
methyl 2-[2-(3-methylbutanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 43939806
methyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940936
methyl 2-(2-dichlorophosphanylimino-1,3-benzothiazol-3-yl)acetate
CID 23413352
methyl 2-[2-[2-(4-nitrophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43939830
methyl 2-[6-ethyl-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694547
methyl 2-[2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16848341
methyl 2-[2-(4-benzylsulfanylbutanoylimino)-6-butyl-1,3-benzothiazol-3-yl]acetate
CID 121055362
methyl 2-[2-[2-(4-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43939797
methyl 2-[2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16838211
methyl 2-[5,6-dimethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40509024
methyl 2-[2-[2-(2-fluorophenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43939799

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-benzylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(2-benzylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate (CID 42523483) is methyl 2-[2-(2-benzylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(2-benzylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(2-benzylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)CSCc2ccccc2)sc2ccccc21.
What is the InChIKey of methyl 2-[2-(2-benzylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is OJOVNWPXJWXERE-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H18N2O3S2/c1-24-18(23)11-21-15-9-5-6-10-16(15)26-19(21)20-17(22)13-25-12-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3/b20-19-.
What are the key properties of methyl 2-[2-(2-benzylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(2-benzylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 386.50 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-benzylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 42523483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).