3-(3,4-diethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide

C21H22N2O4S — CID 1178463

IUPAC3-(3,4-diethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCCOc1ccc(C=CC(=O)Nc2nc3ccc(OC)cc3s2)cc1OCC
InChIInChI=1S/C21H22N2O4S/c1-4-26-17-10-6-14(12-18(17)27-5-2)7-11-20(24)23-21-22-16-9-8-15(25-3)13-19(16)28-21/h6-13H,4-5H2,1-3H3,(H,22,23,24)
InChIKeyIZIUWANMWYRIOZ-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.75
Rot. Bonds8

About 3-(3,4-diethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide

3-(3,4-diethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 1178463) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 3-(3,4-diethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-diethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID1178463
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name3-(3,4-diethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCCOc1ccc(C=CC(=O)Nc2nc3ccc(OC)cc3s2)cc1OCC
InChIInChI=1S/C21H22N2O4S/c1-4-26-17-10-6-14(12-18(17)27-5-2)7-11-20(24)23-21-22-16-9-8-15(25-3)13-19(16)28-21/h6-13H,4-5H2,1-3H3,(H,22,23,24)
InChIKeyIZIUWANMWYRIOZ-UHFFFAOYSA-N
XLogP4.75
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19212097
(E)-3-(3,4-diethoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 19177921
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 108766149
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 7733353
3-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 1294378
(Z)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 43952372
(E)-3-(3,4-dimethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7733354
(2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 51865184
(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 53268871
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 6213032
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 16548079
(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 2596939

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-diethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of 3-(3,4-diethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide (CID 1178463) is 3-(3,4-diethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 3-(3,4-diethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for 3-(3,4-diethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide is CCOc1ccc(C=CC(=O)Nc2nc3ccc(OC)cc3s2)cc1OCC.
What is the InChIKey of 3-(3,4-diethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is IZIUWANMWYRIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-4-26-17-10-6-14(12-18(17)27-5-2)7-11-20(24)23-21-22-16-9-8-15(25-3)13-19(16)28-21/h6-13H,4-5H2,1-3H3,(H,22,23,24).
What are the key properties of 3-(3,4-diethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide?
3-(3,4-diethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 398.48 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-diethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 1178463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).