ethyl 3-[2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate

C21H22N2O3S — CID 8611914

IUPACethyl 3-[2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate
SMILESCCOC(=O)CCn1/c(=N/C(=O)CCc2ccccc2)sc2ccccc21
InChIInChI=1S/C21H22N2O3S/c1-2-26-20(25)14-15-23-17-10-6-7-11-18(17)27-21(23)22-19(24)13-12-16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3/b22-21-
InChIKeyHYRISKUWJFITSP-DQRAZIAOSA-N
MW382.49 g/mol
LogP3.72
Rot. Bonds7

About ethyl 3-[2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate

ethyl 3-[2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate (PubChem CID 8611914) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is ethyl 3-[2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate
PubChem CID8611914
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Nameethyl 3-[2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate
SMILESCCOC(=O)CCn1/c(=N/C(=O)CCc2ccccc2)sc2ccccc21
InChIInChI=1S/C21H22N2O3S/c1-2-26-20(25)14-15-23-17-10-6-7-11-18(17)27-21(23)22-19(24)13-12-16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3/b22-21-
InChIKeyHYRISKUWJFITSP-DQRAZIAOSA-N
XLogP3.72
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[5-nitro-2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 16851631
ethyl 3-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8611682
3-phenyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 4656911
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-3-phenylpropanamide
CID 4227838
N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide
CID 41133758
N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide
CID 43984804
N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide
CID 43984928
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 3511357
ethyl 4-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 142713472
ethyl 3-[5-methoxy-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8613152
ethyl 3-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8612678
ethyl 3-(6-chloro-2-pentanoylimino-1,3-benzothiazol-3-yl)propanoate
CID 8612644

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate?
The IUPAC name of ethyl 3-[2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate (CID 8611914) is ethyl 3-[2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate?
The canonical SMILES for ethyl 3-[2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate is CCOC(=O)CCn1/c(=N/C(=O)CCc2ccccc2)sc2ccccc21.
What is the InChIKey of ethyl 3-[2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate?
The InChIKey is HYRISKUWJFITSP-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-2-26-20(25)14-15-23-17-10-6-7-11-18(17)27-21(23)22-19(24)13-12-16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3/b22-21-.
What are the key properties of ethyl 3-[2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate?
ethyl 3-[2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate has a molecular weight of 382.49 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate is sourced from PubChem (CID 8611914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).