ethyl (3Z)-3-[acetyl(1,3-benzothiazol-2-yl)hydrazinylidene]-3-(2-methylphenyl)propanoate

C21H21N3O3S — CID 19259120

IUPACethyl (3Z)-3-[acetyl(1,3-benzothiazol-2-yl)hydrazinylidene]-3-(2-methylphenyl)propanoate
SMILESCCOC(=O)C/C(=N/N(C(C)=O)c1nc2ccccc2s1)c1ccccc1C
InChIInChI=1S/C21H21N3O3S/c1-4-27-20(26)13-18(16-10-6-5-9-14(16)2)23-24(15(3)25)21-22-17-11-7-8-12-19(17)28-21/h5-12H,4,13H2,1-3H3/b23-18-
InChIKeyJMAUTTPOPQUHCZ-NKFKGCMQSA-N
MW395.48 g/mol
LogP4.32
Rot. Bonds6

About ethyl (3Z)-3-[acetyl(1,3-benzothiazol-2-yl)hydrazinylidene]-3-(2-methylphenyl)propanoate

ethyl (3Z)-3-[acetyl(1,3-benzothiazol-2-yl)hydrazinylidene]-3-(2-methylphenyl)propanoate (PubChem CID 19259120) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is ethyl (3Z)-3-[acetyl(1,3-benzothiazol-2-yl)hydrazinylidene]-3-(2-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3Z)-3-[acetyl(1,3-benzothiazol-2-yl)hydrazinylidene]-3-(2-methylphenyl)propanoate
PubChem CID19259120
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Nameethyl (3Z)-3-[acetyl(1,3-benzothiazol-2-yl)hydrazinylidene]-3-(2-methylphenyl)propanoate
SMILESCCOC(=O)C/C(=N/N(C(C)=O)c1nc2ccccc2s1)c1ccccc1C
InChIInChI=1S/C21H21N3O3S/c1-4-27-20(26)13-18(16-10-6-5-9-14(16)2)23-24(15(3)25)21-22-17-11-7-8-12-19(17)28-21/h5-12H,4,13H2,1-3H3/b23-18-
InChIKeyJMAUTTPOPQUHCZ-NKFKGCMQSA-N
XLogP4.32
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3Z)-3-[acetyl(1,3-benzothiazol-2-yl)hydrazinylidene]-3-(2-methylphenyl)propanoate?
The IUPAC name of ethyl (3Z)-3-[acetyl(1,3-benzothiazol-2-yl)hydrazinylidene]-3-(2-methylphenyl)propanoate (CID 19259120) is ethyl (3Z)-3-[acetyl(1,3-benzothiazol-2-yl)hydrazinylidene]-3-(2-methylphenyl)propanoate.
What is the SMILES notation for ethyl (3Z)-3-[acetyl(1,3-benzothiazol-2-yl)hydrazinylidene]-3-(2-methylphenyl)propanoate?
The canonical SMILES for ethyl (3Z)-3-[acetyl(1,3-benzothiazol-2-yl)hydrazinylidene]-3-(2-methylphenyl)propanoate is CCOC(=O)C/C(=N/N(C(C)=O)c1nc2ccccc2s1)c1ccccc1C.
What is the InChIKey of ethyl (3Z)-3-[acetyl(1,3-benzothiazol-2-yl)hydrazinylidene]-3-(2-methylphenyl)propanoate?
The InChIKey is JMAUTTPOPQUHCZ-NKFKGCMQSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-4-27-20(26)13-18(16-10-6-5-9-14(16)2)23-24(15(3)25)21-22-17-11-7-8-12-19(17)28-21/h5-12H,4,13H2,1-3H3/b23-18-.
What are the key properties of ethyl (3Z)-3-[acetyl(1,3-benzothiazol-2-yl)hydrazinylidene]-3-(2-methylphenyl)propanoate?
ethyl (3Z)-3-[acetyl(1,3-benzothiazol-2-yl)hydrazinylidene]-3-(2-methylphenyl)propanoate has a molecular weight of 395.48 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z)-3-[acetyl(1,3-benzothiazol-2-yl)hydrazinylidene]-3-(2-methylphenyl)propanoate is sourced from PubChem (CID 19259120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).