ethyl 2-[2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate

C20H20N2O4S — CID 43940354

IUPACethyl 2-[2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)COc2ccccc2C)sc2ccccc21
InChIInChI=1S/C20H20N2O4S/c1-3-25-19(24)12-22-15-9-5-7-11-17(15)27-20(22)21-18(23)13-26-16-10-6-4-8-14(16)2/h4-11H,3,12-13H2,1-2H3/b21-20-
InChIKeyDSTKYDCDKAPKOL-MRCUWXFGSA-N
MW384.46 g/mol
LogP3.08
Rot. Bonds6

About ethyl 2-[2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43940354) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is ethyl 2-[2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID43940354
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Nameethyl 2-[2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)COc2ccccc2C)sc2ccccc21
InChIInChI=1S/C20H20N2O4S/c1-3-25-19(24)12-22-15-9-5-7-11-17(15)27-20(22)21-18(23)13-26-16-10-6-4-8-14(16)2/h4-11H,3,12-13H2,1-2H3/b21-20-
InChIKeyDSTKYDCDKAPKOL-MRCUWXFGSA-N
XLogP3.08
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 ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[4,6-difluoro-2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940690
ethyl 2-[6-fluoro-2-[2-(2-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940418
methyl 2-[2-[2-(2-fluorophenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43939799
ethyl 2-[2-[2-(4-ethoxyphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40700414
ethyl 2-[2-(methoxycarbamoylimino)-1,3-benzothiazol-3-yl]acetate
CID 54551977
ethyl 2-[6-methoxy-2-[2-(4-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940564
ethyl 2-[2-[4-(benzenesulfonyl)butanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25406946
ethyl 2-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3594809
methyl 2-[2-[2-(2-methylphenoxy)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 43940163
ethyl 2-[6-fluoro-2-[2-(3-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940419
ethyl 2-[6-methyl-2-[2-(4-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940309
methyl 2-[5,7-dimethyl-2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43939635

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 43940354) is ethyl 2-[2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)COc2ccccc2C)sc2ccccc21.
What is the InChIKey of ethyl 2-[2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is DSTKYDCDKAPKOL-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-3-25-19(24)12-22-15-9-5-7-11-17(15)27-20(22)21-18(23)13-26-16-10-6-4-8-14(16)2/h4-11H,3,12-13H2,1-2H3/b21-20-.
What are the key properties of ethyl 2-[2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 384.46 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43940354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).