(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]prop-2-enamide

C24H20N4O3S — CID 55517520

IUPAC(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]prop-2-enamide
SMILESCn1ccnc1-c1sc(NC(=O)/C=C/c2ccc3c(c2)OCCO3)nc1-c1ccccc1
InChIInChI=1S/C24H20N4O3S/c1-28-12-11-25-23(28)22-21(17-5-3-2-4-6-17)27-24(32-22)26-20(29)10-8-16-7-9-18-19(15-16)31-14-13-30-18/h2-12,15H,13-14H2,1H3,(H,26,27,29)/b10-8+
InChIKeyLOTLJZOHXYQBEM-CSKARUKUSA-N
MW444.52 g/mol
LogP4.63
Rot. Bonds5

About (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]prop-2-enamide

(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 55517520) has the molecular formula C24H20N4O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID55517520
Molecular FormulaC24H20N4O3S
Molecular Weight444.52 g/mol
Exact Mass444.13
IUPAC Name(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]prop-2-enamide
SMILESCn1ccnc1-c1sc(NC(=O)/C=C/c2ccc3c(c2)OCCO3)nc1-c1ccccc1
InChIInChI=1S/C24H20N4O3S/c1-28-12-11-25-23(28)22-21(17-5-3-2-4-6-17)27-24(32-22)26-20(29)10-8-16-7-9-18-19(15-16)31-14-13-30-18/h2-12,15H,13-14H2,1H3,(H,26,27,29)/b10-8+
InChIKeyLOTLJZOHXYQBEM-CSKARUKUSA-N
XLogP4.63
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]prop-2-enamide (CID 55517520) is (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]prop-2-enamide is Cn1ccnc1-c1sc(NC(=O)/C=C/c2ccc3c(c2)OCCO3)nc1-c1ccccc1.
What is the InChIKey of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is LOTLJZOHXYQBEM-CSKARUKUSA-N. The full InChI is InChI=1S/C24H20N4O3S/c1-28-12-11-25-23(28)22-21(17-5-3-2-4-6-17)27-24(32-22)26-20(29)10-8-16-7-9-18-19(15-16)31-14-13-30-18/h2-12,15H,13-14H2,1H3,(H,26,27,29)/b10-8+.
What are the key properties of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]prop-2-enamide?
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 444.52 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 55517520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).