N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide

C22H24N2O4S — CID 74711526

IUPACN-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
SMILESCCOCCn1/c(=N/C(=O)C=Cc2ccccc2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C22H24N2O4S/c1-4-28-13-12-24-17-14-18(26-2)19(27-3)15-20(17)29-22(24)23-21(25)11-10-16-8-6-5-7-9-16/h5-11,14-15H,4,12-13H2,1-3H3/b11-10?,23-22-
InChIKeyAVUWFBJQWGZMEX-YUGHTUJMSA-N
MW412.51 g/mol
LogP3.90
Rot. Bonds8

About N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide

N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide (PubChem CID 74711526) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
PubChem CID74711526
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC NameN-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
SMILESCCOCCn1/c(=N/C(=O)C=Cc2ccccc2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C22H24N2O4S/c1-4-28-13-12-24-17-14-18(26-2)19(27-3)15-20(17)29-22(24)23-21(25)11-10-16-8-6-5-7-9-16/h5-11,14-15H,4,12-13H2,1-3H3/b11-10?,23-22-
InChIKeyAVUWFBJQWGZMEX-YUGHTUJMSA-N
XLogP3.90
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 74691431
N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 74744558
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-2-phenoxyacetamide
CID 40509046
methyl 3-(2-ethoxyethyl)-2-[(Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate
CID 43937343
(E)-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 41202555
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 40508975
(E)-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide
CID 41092184
N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 3654209
(E)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 40927847
ethyl 2-[5,6-dimethyl-2-(3-phenylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 74746923
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3-(4-nitrophenyl)prop-2-enamide
CID 5081585
(E)-3-(3,4-dimethoxyphenyl)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]prop-2-enamide
CID 43980346

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide (CID 74711526) is N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide is CCOCCn1/c(=N/C(=O)C=Cc2ccccc2)sc2cc(OC)c(OC)cc21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide?
The InChIKey is AVUWFBJQWGZMEX-YUGHTUJMSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-4-28-13-12-24-17-14-18(26-2)19(27-3)15-20(17)29-22(24)23-21(25)11-10-16-8-6-5-7-9-16/h5-11,14-15H,4,12-13H2,1-3H3/b11-10?,23-22-.
What are the key properties of N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide?
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide has a molecular weight of 412.51 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide is sourced from PubChem (CID 74711526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).