(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)phenyl]prop-2-enamide

C21H17N3O3S — CID 117054841

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(C2=CSC3=NCCN23)cc1
InChIInChI=1S/C21H17N3O3S/c25-20(8-2-14-1-7-18-19(11-14)27-13-26-18)23-16-5-3-15(4-6-16)17-12-28-21-22-9-10-24(17)21/h1-8,11-12H,9-10,13H2,(H,23,25)/b8-2+
InChIKeyWTMIPQHWDWTIMZ-KRXBUXKQSA-N
MW391.45 g/mol
LogP3.78
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)phenyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)phenyl]prop-2-enamide (PubChem CID 117054841) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)phenyl]prop-2-enamide
PubChem CID117054841
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(C2=CSC3=NCCN23)cc1
InChIInChI=1S/C21H17N3O3S/c25-20(8-2-14-1-7-18-19(11-14)27-13-26-18)23-16-5-3-15(4-6-16)17-12-28-21-22-9-10-24(17)21/h1-8,11-12H,9-10,13H2,(H,23,25)/b8-2+
InChIKeyWTMIPQHWDWTIMZ-KRXBUXKQSA-N
XLogP3.78
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.78
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-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 692455
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-piperidin-1-ylpyrimidin-5-yl)prop-2-enamide
CID 122298583
3-(1,3-benzodioxol-5-yl)-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide
CID 4640056
3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide
CID 694814
(E)-N-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9042657
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 40832898
3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 74640560
N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide
CID 4106400
N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]prop-2-enamide
CID 146600047
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide
CID 6112591
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]prop-2-enamide
CID 7551622
3-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylphenyl)prop-2-enamide
CID 55978944

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)phenyl]prop-2-enamide (CID 117054841) is (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(C2=CSC3=NCCN23)cc1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)phenyl]prop-2-enamide?
The InChIKey is WTMIPQHWDWTIMZ-KRXBUXKQSA-N. The full InChI is InChI=1S/C21H17N3O3S/c25-20(8-2-14-1-7-18-19(11-14)27-13-26-18)23-16-5-3-15(4-6-16)17-12-28-21-22-9-10-24(17)21/h1-8,11-12H,9-10,13H2,(H,23,25)/b8-2+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)phenyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)phenyl]prop-2-enamide has a molecular weight of 391.45 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 117054841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).