3-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide

C19H16N2O4S — CID 1294378

IUPAC3-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCCOc1ccc2nc(NC(=O)C=Cc3ccc4c(c3)OCO4)sc2c1
InChIInChI=1S/C19H16N2O4S/c1-2-23-13-5-6-14-17(10-13)26-19(20-14)21-18(22)8-4-12-3-7-15-16(9-12)25-11-24-15/h3-10H,2,11H2,1H3,(H,20,21,22)
InChIKeyIBTWQCSNEXEGSY-UHFFFAOYSA-N
MW368.41 g/mol
LogP4.08
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide

3-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 1294378) has the molecular formula C19H16N2O4S and a molecular weight of 368.41 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID1294378
Molecular FormulaC19H16N2O4S
Molecular Weight368.41 g/mol
Exact Mass368.08
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCCOc1ccc2nc(NC(=O)C=Cc3ccc4c(c3)OCO4)sc2c1
InChIInChI=1S/C19H16N2O4S/c1-2-23-13-5-6-14-17(10-13)26-19(20-14)21-18(22)8-4-12-3-7-15-16(9-12)25-11-24-15/h3-10H,2,11H2,1H3,(H,20,21,22)
InChIKeyIBTWQCSNEXEGSY-UHFFFAOYSA-N
XLogP4.08
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 54.08
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

2-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 41107512
3-(1,3-benzodioxol-5-yl)-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 4064835
3-(3,4-diethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 1178463
(E)-3-(5-bromofuran-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 2123806
(E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19212097
3-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 4172029
(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]prop-2-enamide
CID 108760817
3-(1,3-benzodioxol-5-yl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 4012509
7-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 24564349
[4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 4626865
trans-(1S,2S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylcyclopropane-1-carboxamide
CID 8883363
3-(6-ethoxy-1,3-benzothiazol-2-yl)-1,1-diethylurea
CID 3926238

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide (CID 1294378) is 3-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide is CCOc1ccc2nc(NC(=O)C=Cc3ccc4c(c3)OCO4)sc2c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is IBTWQCSNEXEGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S/c1-2-23-13-5-6-14-17(10-13)26-19(20-14)21-18(22)8-4-12-3-7-15-16(9-12)25-11-24-15/h3-10H,2,11H2,1H3,(H,20,21,22).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 368.41 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 1294378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).