methyl 2-[4,6-dichloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate

C18H14Cl2N2O4S — CID 41205134

IUPACmethyl 2-[4,6-dichloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)COc2ccccc2)sc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C18H14Cl2N2O4S/c1-25-16(24)9-22-17-13(20)7-11(19)8-14(17)27-18(22)21-15(23)10-26-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3/b21-18-
InChIKeyGQZTXGKJBRXOMM-UZYVYHOESA-N
MW425.29 g/mol
LogP3.69
Rot. Bonds5

About methyl 2-[4,6-dichloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[4,6-dichloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 41205134) has the molecular formula C18H14Cl2N2O4S and a molecular weight of 425.29 g/mol. Its IUPAC name is methyl 2-[4,6-dichloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4,6-dichloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID41205134
Molecular FormulaC18H14Cl2N2O4S
Molecular Weight425.29 g/mol
Exact Mass424.01
IUPAC Namemethyl 2-[4,6-dichloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)COc2ccccc2)sc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C18H14Cl2N2O4S/c1-25-16(24)9-22-17-13(20)7-11(19)8-14(17)27-18(22)21-15(23)10-26-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3/b21-18-
InChIKeyGQZTXGKJBRXOMM-UZYVYHOESA-N
XLogP3.69
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[4,6-dichloro-2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 41205021
methyl 2-[4-chloro-2-[2-(4-chlorophenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41204794
methyl 2-[4,6-dichloro-2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41204826
methyl 2-[4,6-dichloro-2-(3-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43942209
methyl 2-[2-(4-butoxybenzoyl)imino-4,6-dichloro-1,3-benzothiazol-3-yl]acetate
CID 43941998
methyl 2-[4,6-dichloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204726
2-(4-chlorophenoxy)-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 41202828
ethyl 2-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3594809
methyl 2-[2-[2-(4-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43939797
methyl 2-[4,6-dichloro-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204819
N-(4-chloro-3-propyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide
CID 41001557
methyl 2-[5,7-dimethyl-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153832

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,6-dichloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[4,6-dichloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate (CID 41205134) is methyl 2-[4,6-dichloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[4,6-dichloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[4,6-dichloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)COc2ccccc2)sc2cc(Cl)cc(Cl)c21.
What is the InChIKey of methyl 2-[4,6-dichloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is GQZTXGKJBRXOMM-UZYVYHOESA-N. The full InChI is InChI=1S/C18H14Cl2N2O4S/c1-25-16(24)9-22-17-13(20)7-11(19)8-14(17)27-18(22)21-15(23)10-26-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3/b21-18-.
What are the key properties of methyl 2-[4,6-dichloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[4,6-dichloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 425.29 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4,6-dichloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41205134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).