ethyl 3-[5-methoxy-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]propanoate

C21H22N2O5S — CID 8613152

IUPACethyl 3-[5-methoxy-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]propanoate
SMILESCCOC(=O)CCn1/c(=N/C(=O)COc2ccccc2)sc2ccc(OC)cc21
InChIInChI=1S/C21H22N2O5S/c1-3-27-20(25)11-12-23-17-13-16(26-2)9-10-18(17)29-21(23)22-19(24)14-28-15-7-5-4-6-8-15/h4-10,13H,3,11-12,14H2,1-2H3/b22-21-
InChIKeyBCRYJEJGZICZFW-DQRAZIAOSA-N
MW414.48 g/mol
LogP3.17
Rot. Bonds8

About ethyl 3-[5-methoxy-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]propanoate

ethyl 3-[5-methoxy-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]propanoate (PubChem CID 8613152) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is ethyl 3-[5-methoxy-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-methoxy-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]propanoate
PubChem CID8613152
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Nameethyl 3-[5-methoxy-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]propanoate
SMILESCCOC(=O)CCn1/c(=N/C(=O)COc2ccccc2)sc2ccc(OC)cc21
InChIInChI=1S/C21H22N2O5S/c1-3-27-20(25)11-12-23-17-13-16(26-2)9-10-18(17)29-21(23)22-19(24)14-28-15-7-5-4-6-8-15/h4-10,13H,3,11-12,14H2,1-2H3/b22-21-
InChIKeyBCRYJEJGZICZFW-DQRAZIAOSA-N
XLogP3.17
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8612678
ethyl 3-[5-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8613116
ethyl 3-[5-methoxy-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate
CID 8613104
ethyl 3-[5-methoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate
CID 8613059
methyl 3-[5-methoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8613141
ethyl 3-[2-(3-fluorobenzoyl)imino-5-methoxy-1,3-benzothiazol-3-yl]propanoate
CID 8613045
ethyl 2-[6-methoxy-2-[2-(4-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940564
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide
CID 4098534
N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide
CID 41133758
ethyl 3-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8611682
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-2-phenoxyacetamide
CID 40509046
ethyl 2-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3594809

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-methoxy-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]propanoate?
The IUPAC name of ethyl 3-[5-methoxy-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]propanoate (CID 8613152) is ethyl 3-[5-methoxy-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-methoxy-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]propanoate?
The canonical SMILES for ethyl 3-[5-methoxy-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]propanoate is CCOC(=O)CCn1/c(=N/C(=O)COc2ccccc2)sc2ccc(OC)cc21.
What is the InChIKey of ethyl 3-[5-methoxy-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]propanoate?
The InChIKey is BCRYJEJGZICZFW-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-3-27-20(25)11-12-23-17-13-16(26-2)9-10-18(17)29-21(23)22-19(24)14-28-15-7-5-4-6-8-15/h4-10,13H,3,11-12,14H2,1-2H3/b22-21-.
What are the key properties of ethyl 3-[5-methoxy-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]propanoate?
ethyl 3-[5-methoxy-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]propanoate has a molecular weight of 414.48 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-methoxy-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]propanoate is sourced from PubChem (CID 8613152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).