methyl 2-(2-acetylimino-4-ethoxy-1,3-benzothiazol-3-yl)acetate

C14H16N2O4S — CID 7153575

IUPACmethyl 2-(2-acetylimino-4-ethoxy-1,3-benzothiazol-3-yl)acetate
SMILESCCOc1cccc2s/c(=N\C(C)=O)n(CC(=O)OC)c12
InChIInChI=1S/C14H16N2O4S/c1-4-20-10-6-5-7-11-13(10)16(8-12(18)19-3)14(21-11)15-9(2)17/h5-7H,4,8H2,1-3H3/b15-14-
InChIKeyNNQZGIBAIFMJBW-PFONDFGASA-N
MW308.36 g/mol
LogP1.72
Rot. Bonds4

About methyl 2-(2-acetylimino-4-ethoxy-1,3-benzothiazol-3-yl)acetate

methyl 2-(2-acetylimino-4-ethoxy-1,3-benzothiazol-3-yl)acetate (PubChem CID 7153575) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is methyl 2-(2-acetylimino-4-ethoxy-1,3-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-acetylimino-4-ethoxy-1,3-benzothiazol-3-yl)acetate
PubChem CID7153575
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Namemethyl 2-(2-acetylimino-4-ethoxy-1,3-benzothiazol-3-yl)acetate
SMILESCCOc1cccc2s/c(=N\C(C)=O)n(CC(=O)OC)c12
InChIInChI=1S/C14H16N2O4S/c1-4-20-10-6-5-7-11-13(10)16(8-12(18)19-3)14(21-11)15-9(2)17/h5-7H,4,8H2,1-3H3/b15-14-
InChIKeyNNQZGIBAIFMJBW-PFONDFGASA-N
XLogP1.72
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[4-ethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153814
methyl 2-[4-ethoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153743
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
methyl 2-[2-(2,4-dichlorobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204638
methyl 2-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204880
methyl 2-[4-ethoxy-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 18560838
methyl 2-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 43942032
methyl 2-[4-methoxy-2-(2-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153753
methyl 2-[2-(2-ethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43939814
methyl 2-[4-ethoxy-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43942185
ethyl 2-[4-ethoxy-2-(2-iodobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204347

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-acetylimino-4-ethoxy-1,3-benzothiazol-3-yl)acetate?
The IUPAC name of methyl 2-(2-acetylimino-4-ethoxy-1,3-benzothiazol-3-yl)acetate (CID 7153575) is methyl 2-(2-acetylimino-4-ethoxy-1,3-benzothiazol-3-yl)acetate.
What is the SMILES notation for methyl 2-(2-acetylimino-4-ethoxy-1,3-benzothiazol-3-yl)acetate?
The canonical SMILES for methyl 2-(2-acetylimino-4-ethoxy-1,3-benzothiazol-3-yl)acetate is CCOc1cccc2s/c(=N\C(C)=O)n(CC(=O)OC)c12.
What is the InChIKey of methyl 2-(2-acetylimino-4-ethoxy-1,3-benzothiazol-3-yl)acetate?
The InChIKey is NNQZGIBAIFMJBW-PFONDFGASA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-4-20-10-6-5-7-11-13(10)16(8-12(18)19-3)14(21-11)15-9(2)17/h5-7H,4,8H2,1-3H3/b15-14-.
What are the key properties of methyl 2-(2-acetylimino-4-ethoxy-1,3-benzothiazol-3-yl)acetate?
methyl 2-(2-acetylimino-4-ethoxy-1,3-benzothiazol-3-yl)acetate has a molecular weight of 308.36 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-acetylimino-4-ethoxy-1,3-benzothiazol-3-yl)acetate is sourced from PubChem (CID 7153575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).