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

C19H18N2O4S — CID 43939824

IUPACmethyl 2-[2-(2-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)C(C)Oc2ccccc2)sc2ccccc21
InChIInChI=1S/C19H18N2O4S/c1-13(25-14-8-4-3-5-9-14)18(23)20-19-21(12-17(22)24-2)15-10-6-7-11-16(15)26-19/h3-11,13H,12H2,1-2H3/b20-19-
InChIKeyWVNKYKSYENEWIY-VXPUYCOJSA-N
MW370.43 g/mol
LogP2.77
Rot. Bonds5

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

methyl 2-[2-(2-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate (PubChem CID 43939824) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is methyl 2-[2-(2-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate
PubChem CID43939824
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Namemethyl 2-[2-(2-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)C(C)Oc2ccccc2)sc2ccccc21
InChIInChI=1S/C19H18N2O4S/c1-13(25-14-8-4-3-5-9-14)18(23)20-19-21(12-17(22)24-2)15-10-6-7-11-16(15)26-19/h3-11,13H,12H2,1-2H3/b20-19-
InChIKeyWVNKYKSYENEWIY-VXPUYCOJSA-N
XLogP2.77
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[6-nitro-2-(2-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 43939968
methyl 2-[2-(3-methylbutanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 43939806
methyl 2-(2-dichlorophosphanylimino-1,3-benzothiazol-3-yl)acetate
CID 23413352
methyl 2-[2-(2-benzylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 42523483
methyl 2-[2-[2-(4-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43939797
methyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940936
methyl 2-[6-acetamido-2-(2,2-diphenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5140378
methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41005255
methyl 2-[2-(2-ethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43939814
methyl 2-[2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43940937
ethyl 2-[2-(methoxycarbamoylimino)-1,3-benzothiazol-3-yl]acetate
CID 54551977
methyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3682903

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(2-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate (CID 43939824) is methyl 2-[2-(2-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(2-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(2-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)C(C)Oc2ccccc2)sc2ccccc21.
What is the InChIKey of methyl 2-[2-(2-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate?
The InChIKey is WVNKYKSYENEWIY-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-13(25-14-8-4-3-5-9-14)18(23)20-19-21(12-17(22)24-2)15-10-6-7-11-16(15)26-19/h3-11,13H,12H2,1-2H3/b20-19-.
What are the key properties of methyl 2-[2-(2-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(2-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate has a molecular weight of 370.43 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43939824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).