methyl 2-[6-ethyl-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate

C20H20N2O3S — CID 40694547

IUPACmethyl 2-[6-ethyl-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCc1ccc2c(c1)s/c(=N\C(=O)Cc1ccccc1)n2CC(=O)OC
InChIInChI=1S/C20H20N2O3S/c1-3-14-9-10-16-17(11-14)26-20(22(16)13-19(24)25-2)21-18(23)12-15-7-5-4-6-8-15/h4-11H,3,12-13H2,1-2H3/b21-20-
InChIKeyLFZLUDAVNYJQMQ-MRCUWXFGSA-N
MW368.46 g/mol
LogP3.11
Rot. Bonds5

About methyl 2-[6-ethyl-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-ethyl-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 40694547) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is methyl 2-[6-ethyl-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-ethyl-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID40694547
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Namemethyl 2-[6-ethyl-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCc1ccc2c(c1)s/c(=N\C(=O)Cc1ccccc1)n2CC(=O)OC
InChIInChI=1S/C20H20N2O3S/c1-3-14-9-10-16-17(11-14)26-20(22(16)13-19(24)25-2)21-18(23)12-15-7-5-4-6-8-15/h4-11H,3,12-13H2,1-2H3/b21-20-
InChIKeyLFZLUDAVNYJQMQ-MRCUWXFGSA-N
XLogP3.11
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[5,6-dimethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40509024
methyl 2-[2-[3-(benzenesulfonyl)propanoylimino]-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 40997152
methyl 2-[6-chloro-2-[2-(4-chlorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16912314
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylacetamide
CID 40694545
methyl 2-[6-ethyl-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694517
methyl 2-[6-fluoro-2-[2-(3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43939927
methyl 3-[6-fluoro-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8612851
methyl 2-[6-ethyl-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694421
methyl 3-(2-methoxyethyl)-2-(2-phenylacetyl)imino-1,3-benzothiazole-6-carboxylate
CID 3698292
methyl 2-[6-chloro-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41362671
methyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 41126928
ethyl 2-[6-ethyl-2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16848408

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-ethyl-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-ethyl-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate (CID 40694547) is methyl 2-[6-ethyl-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-ethyl-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-ethyl-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate is CCc1ccc2c(c1)s/c(=N\C(=O)Cc1ccccc1)n2CC(=O)OC.
What is the InChIKey of methyl 2-[6-ethyl-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is LFZLUDAVNYJQMQ-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-3-14-9-10-16-17(11-14)26-20(22(16)13-19(24)25-2)21-18(23)12-15-7-5-4-6-8-15/h4-11H,3,12-13H2,1-2H3/b21-20-.
What are the key properties of methyl 2-[6-ethyl-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-ethyl-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 368.46 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-ethyl-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40694547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).