ethyl 3-(2-ethoxy-2-oxoethyl)-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate

C23H22N2O5S — CID 40927768

IUPACethyl 3-(2-ethoxy-2-oxoethyl)-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)Cn1/c(=N/C(=O)/C=C/c2ccccc2)sc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C23H22N2O5S/c1-3-29-21(27)15-25-18-12-11-17(22(28)30-4-2)14-19(18)31-23(25)24-20(26)13-10-16-8-6-5-7-9-16/h5-14H,3-4,15H2,1-2H3/b13-10+,24-23-
InChIKeyQKPOFUWIEDHAER-GKAYVQOLSA-N
MW438.51 g/mol
LogP3.58
Rot. Bonds7

About ethyl 3-(2-ethoxy-2-oxoethyl)-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate

ethyl 3-(2-ethoxy-2-oxoethyl)-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate (PubChem CID 40927768) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is ethyl 3-(2-ethoxy-2-oxoethyl)-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-ethoxy-2-oxoethyl)-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate
PubChem CID40927768
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Nameethyl 3-(2-ethoxy-2-oxoethyl)-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)Cn1/c(=N/C(=O)/C=C/c2ccccc2)sc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C23H22N2O5S/c1-3-29-21(27)15-25-18-12-11-17(22(28)30-4-2)14-19(18)31-23(25)24-20(26)13-10-16-8-6-5-7-9-16/h5-14H,3-4,15H2,1-2H3/b13-10+,24-23-
InChIKeyQKPOFUWIEDHAER-GKAYVQOLSA-N
XLogP3.58
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3-(2-ethoxy-2-oxoethyl)-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

ethyl 2-[5,6-dimethyl-2-(3-phenylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 74746923
methyl 2-[6-bromo-2-(3-phenylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 4564754
ethyl 3-(2-ethoxy-2-oxoethyl)-2-(2-naphthalen-1-ylacetyl)imino-1,3-benzothiazole-6-carboxylate
CID 5183881
ethyl 3-(2-methoxy-2-oxoethyl)-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylimino]-1,3-benzothiazole-6-carboxylate
CID 4157375
methyl 2-[6-acetamido-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 7125467
ethyl 2-[6-ethyl-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 74711512
ethyl 2-[6-ethyl-2-[3-(4-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
CID 74732294
methyl 3-(2-ethoxy-2-oxoethyl)-2-(3-methylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4654101
ethyl 2-(3-benzylsulfonylpropanoylimino)-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 42523886
ethyl 2-[6-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40927761
ethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 40903168
ethyl 2-[6-bromo-2-[3-(2-chlorophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
CID 4078632

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-ethoxy-2-oxoethyl)-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 3-(2-ethoxy-2-oxoethyl)-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate (CID 40927768) is ethyl 3-(2-ethoxy-2-oxoethyl)-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 3-(2-ethoxy-2-oxoethyl)-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 3-(2-ethoxy-2-oxoethyl)-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate is CCOC(=O)Cn1/c(=N/C(=O)/C=C/c2ccccc2)sc2cc(C(=O)OCC)ccc21.
What is the InChIKey of ethyl 3-(2-ethoxy-2-oxoethyl)-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate?
The InChIKey is QKPOFUWIEDHAER-GKAYVQOLSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-3-29-21(27)15-25-18-12-11-17(22(28)30-4-2)14-19(18)31-23(25)24-20(26)13-10-16-8-6-5-7-9-16/h5-14H,3-4,15H2,1-2H3/b13-10+,24-23-.
What are the key properties of ethyl 3-(2-ethoxy-2-oxoethyl)-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate?
ethyl 3-(2-ethoxy-2-oxoethyl)-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 438.51 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-ethoxy-2-oxoethyl)-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 40927768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).