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

C20H20N2O4S — CID 7153743

IUPACmethyl 2-[4-ethoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOc1cccc2s/c(=N\C(=O)c3ccccc3C)n(CC(=O)OC)c12
InChIInChI=1S/C20H20N2O4S/c1-4-26-15-10-7-11-16-18(15)22(12-17(23)25-3)20(27-16)21-19(24)14-9-6-5-8-13(14)2/h5-11H,4,12H2,1-3H3/b21-20-
InChIKeyOEHPDVQLPKYYHO-MRCUWXFGSA-N
MW384.46 g/mol
LogP3.32
Rot. Bonds5

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

methyl 2-[4-ethoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 7153743) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is methyl 2-[4-ethoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-ethoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID7153743
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Namemethyl 2-[4-ethoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOc1cccc2s/c(=N\C(=O)c3ccccc3C)n(CC(=O)OC)c12
InChIInChI=1S/C20H20N2O4S/c1-4-26-15-10-7-11-16-18(15)22(12-17(23)25-3)20(27-16)21-19(24)14-9-6-5-8-13(14)2/h5-11H,4,12H2,1-3H3/b21-20-
InChIKeyOEHPDVQLPKYYHO-MRCUWXFGSA-N
XLogP3.32
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 40888430
methyl 2-(2-acetylimino-4-ethoxy-1,3-benzothiazol-3-yl)acetate
CID 7153575
ethyl 2-[4-ethoxy-2-(2-iodobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204347
ethyl 2-[2-(2-bromobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41203742
methyl 2-[4-methoxy-2-(2-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153753
methyl 2-[2-(2,4-dichlorobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204638
methyl 2-[2-(2-ethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43939814
methyl 2-[4-ethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153814
methyl 2-[2-(4-butoxybenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204668
methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41205108
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 41203157
N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2,5-dimethylbenzamide
CID 4128205

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-ethoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[4-ethoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 7153743) is methyl 2-[4-ethoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-ethoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[4-ethoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is CCOc1cccc2s/c(=N\C(=O)c3ccccc3C)n(CC(=O)OC)c12.
What is the InChIKey of methyl 2-[4-ethoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is OEHPDVQLPKYYHO-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-4-26-15-10-7-11-16-18(15)22(12-17(23)25-3)20(27-16)21-19(24)14-9-6-5-8-13(14)2/h5-11H,4,12H2,1-3H3/b21-20-.
What are the key properties of methyl 2-[4-ethoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[4-ethoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 384.46 g/mol, XLogP of 3.32, 5 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-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 7153743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).