methyl 2-[4-ethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate

C20H20N2O4S — CID 7153814

IUPACmethyl 2-[4-ethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOc1cccc2s/c(=N\C(=O)Cc3ccccc3)n(CC(=O)OC)c12
InChIInChI=1S/C20H20N2O4S/c1-3-26-15-10-7-11-16-19(15)22(13-18(24)25-2)20(27-16)21-17(23)12-14-8-5-4-6-9-14/h4-11H,3,12-13H2,1-2H3/b21-20-
InChIKeyNJACAZGXWHKVJF-MRCUWXFGSA-N
MW384.46 g/mol
LogP2.94
Rot. Bonds6

About methyl 2-[4-ethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[4-ethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 7153814) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is methyl 2-[4-ethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-ethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID7153814
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Namemethyl 2-[4-ethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOc1cccc2s/c(=N\C(=O)Cc3ccccc3)n(CC(=O)OC)c12
InChIInChI=1S/C20H20N2O4S/c1-3-26-15-10-7-11-16-19(15)22(13-18(24)25-2)20(27-16)21-17(23)12-14-8-5-4-6-9-14/h4-11H,3,12-13H2,1-2H3/b21-20-
InChIKeyNJACAZGXWHKVJF-MRCUWXFGSA-N
XLogP2.94
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(2-acetylimino-4-ethoxy-1,3-benzothiazol-3-yl)acetate
CID 7153575
methyl 2-[4-ethoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153743
2-benzylsulfanyl-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 42523430
methyl 2-[2-(4-butoxybenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204668
methyl 2-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204880
methyl 2-[5,6-dimethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40509024
methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41205108
methyl 2-[2-(2,4-dichlorobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204638
methyl 2-[6-ethyl-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694547
methyl 2-[4-ethoxy-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 18560838
methyl 2-[4-fluoro-2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 3466649
2-(2,4-dimethylphenyl)-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 42524668

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-ethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[4-ethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate (CID 7153814) is methyl 2-[4-ethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-ethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[4-ethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate is CCOc1cccc2s/c(=N\C(=O)Cc3ccccc3)n(CC(=O)OC)c12.
What is the InChIKey of methyl 2-[4-ethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is NJACAZGXWHKVJF-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-3-26-15-10-7-11-16-19(15)22(13-18(24)25-2)20(27-16)21-17(23)12-14-8-5-4-6-9-14/h4-11H,3,12-13H2,1-2H3/b21-20-.
What are the key properties of methyl 2-[4-ethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[4-ethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 384.46 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-ethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 7153814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).