methyl 3-(2-methoxyethyl)-2-(2-phenylacetyl)imino-1,3-benzothiazole-6-carboxylate

C20H20N2O4S — CID 3698292

IUPACmethyl 3-(2-methoxyethyl)-2-(2-phenylacetyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCOCCn1/c(=N/C(=O)Cc2ccccc2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C20H20N2O4S/c1-25-11-10-22-16-9-8-15(19(24)26-2)13-17(16)27-20(22)21-18(23)12-14-6-4-3-5-7-14/h3-9,13H,10-12H2,1-2H3/b21-20-
InChIKeyVLGKBQDNDAGBNV-MRCUWXFGSA-N
MW384.46 g/mol
LogP2.81
Rot. Bonds6

About methyl 3-(2-methoxyethyl)-2-(2-phenylacetyl)imino-1,3-benzothiazole-6-carboxylate

methyl 3-(2-methoxyethyl)-2-(2-phenylacetyl)imino-1,3-benzothiazole-6-carboxylate (PubChem CID 3698292) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is methyl 3-(2-methoxyethyl)-2-(2-phenylacetyl)imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-methoxyethyl)-2-(2-phenylacetyl)imino-1,3-benzothiazole-6-carboxylate
PubChem CID3698292
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Namemethyl 3-(2-methoxyethyl)-2-(2-phenylacetyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCOCCn1/c(=N/C(=O)Cc2ccccc2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C20H20N2O4S/c1-25-11-10-22-16-9-8-15(19(24)26-2)13-17(16)27-20(22)21-18(23)12-14-6-4-3-5-7-14/h3-9,13H,10-12H2,1-2H3/b21-20-
InChIKeyVLGKBQDNDAGBNV-MRCUWXFGSA-N
XLogP2.81
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 ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[3-(benzenesulfonyl)propanoylimino]-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 24892704
methyl 2-[2-(4-chlorophenyl)acetyl]imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 16912297
methyl 3-(2-ethoxyethyl)-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate
CID 41362650
ethyl 3-(2-methoxyethyl)-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazole-6-carboxylate
CID 41160531
methyl 2-[6-ethyl-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694547
2-(4-chlorophenyl)-N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]acetamide
CID 16912282
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-3-phenylpropanamide
CID 4227838
methyl 2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4183345
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfanylphenyl)acetamide
CID 42525068
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-phenylacetamide
CID 4109963
4-benzyl-N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide
CID 4123898
methyl 3-[6-fluoro-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8612851

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methoxyethyl)-2-(2-phenylacetyl)imino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 3-(2-methoxyethyl)-2-(2-phenylacetyl)imino-1,3-benzothiazole-6-carboxylate (CID 3698292) is methyl 3-(2-methoxyethyl)-2-(2-phenylacetyl)imino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 3-(2-methoxyethyl)-2-(2-phenylacetyl)imino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 3-(2-methoxyethyl)-2-(2-phenylacetyl)imino-1,3-benzothiazole-6-carboxylate is COCCn1/c(=N/C(=O)Cc2ccccc2)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 3-(2-methoxyethyl)-2-(2-phenylacetyl)imino-1,3-benzothiazole-6-carboxylate?
The InChIKey is VLGKBQDNDAGBNV-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-25-11-10-22-16-9-8-15(19(24)26-2)13-17(16)27-20(22)21-18(23)12-14-6-4-3-5-7-14/h3-9,13H,10-12H2,1-2H3/b21-20-.
What are the key properties of methyl 3-(2-methoxyethyl)-2-(2-phenylacetyl)imino-1,3-benzothiazole-6-carboxylate?
methyl 3-(2-methoxyethyl)-2-(2-phenylacetyl)imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 384.46 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methoxyethyl)-2-(2-phenylacetyl)imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3698292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).