3-(3,4-diethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide

C20H24N2O3S — CID 3568930

IUPAC3-(3,4-diethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCCOc1ccc(C=CC(=O)Nc2nc3c(s2)CCCC3)cc1OCC
InChIInChI=1S/C20H24N2O3S/c1-3-24-16-11-9-14(13-17(16)25-4-2)10-12-19(23)22-20-21-15-7-5-6-8-18(15)26-20/h9-13H,3-8H2,1-2H3,(H,21,22,23)
InChIKeyCUMGEAPFKXTMSC-UHFFFAOYSA-N
MW372.49 g/mol
LogP4.47
Rot. Bonds7

About 3-(3,4-diethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide

3-(3,4-diethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 3568930) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 3-(3,4-diethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-diethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID3568930
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name3-(3,4-diethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCCOc1ccc(C=CC(=O)Nc2nc3c(s2)CCCC3)cc1OCC
InChIInChI=1S/C20H24N2O3S/c1-3-24-16-11-9-14(13-17(16)25-4-2)10-12-19(23)22-20-21-15-7-5-6-8-18(15)26-20/h9-13H,3-8H2,1-2H3,(H,21,22,23)
InChIKeyCUMGEAPFKXTMSC-UHFFFAOYSA-N
XLogP4.47
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethoxy-3-methoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 3350195
(E)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 84559893
(E)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6299348
methyl 4-[(E)-3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)prop-1-enyl]benzoate
CID 8749309
3-[4-[(4-methylphenyl)methoxy]phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 5077526
3,4-diethoxy-N-[2-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethyl]benzamide
CID 18230016
3-(3-bromo-4,5-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 4069905
(E)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 47119070
3-(3,4-diethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 1178462
(E)-3-(2,5-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7909327
3-(3,4-diethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 1178463
(E)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 84559178

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-diethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of 3-(3,4-diethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide (CID 3568930) is 3-(3,4-diethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 3-(3,4-diethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for 3-(3,4-diethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide is CCOc1ccc(C=CC(=O)Nc2nc3c(s2)CCCC3)cc1OCC.
What is the InChIKey of 3-(3,4-diethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is CUMGEAPFKXTMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-3-24-16-11-9-14(13-17(16)25-4-2)10-12-19(23)22-20-21-15-7-5-6-8-18(15)26-20/h9-13H,3-8H2,1-2H3,(H,21,22,23).
What are the key properties of 3-(3,4-diethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide?
3-(3,4-diethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 372.49 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-diethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 3568930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).