(E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

C22H19BrN2O4S — CID 16597699

About (E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

(E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (PubChem CID 16597699) has the molecular formula C22H19BrN2O4S and a molecular weight of 487.38 g/mol. Its IUPAC name is (E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
• PubChem CID: 16597699
• Molecular Formula: C22H19BrN2O4S
• Molecular Weight: 487.38 g/mol
• Exact Mass: 486.02
• IUPAC Name: (E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
• SMILES: Cc1nc(COc2ccc(/C=C/C(=O)Nc3cc4c(cc3Br)OCCO4)cc2)cs1
• InChI: InChI=1S/C22H19BrN2O4S/c1-14-24-16(13-30-14)12-29-17-5-2-15(3-6-17)4-7-22(26)25-19-11-21-20(10-18(19)23)27-8-9-28-21/h2-7,10-11,13H,8-9,12H2,1H3,(H,25,26)/b7-4+
• InChIKey: RWAMTQYFWHQOFQ-QPJJXVBHSA-N
• XLogP: 5.22
• TPSA: 69.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.38
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (CID 16597699) is (E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is Cc1nc(COc2ccc(/C=C/C(=O)Nc3cc4c(cc3Br)OCCO4)cc2)cs1.

What is the InChIKey of (E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

The InChIKey is RWAMTQYFWHQOFQ-QPJJXVBHSA-N. The full InChI is InChI=1S/C22H19BrN2O4S/c1-14-24-16(13-30-14)12-29-17-5-2-15(3-6-17)4-7-22(26)25-19-11-21-20(10-18(19)23)27-8-9-28-21/h2-7,10-11,13H,8-9,12H2,1H3,(H,25,26)/b7-4+.

What are the key properties of (E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

(E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide has a molecular weight of 487.38 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 16597699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).