(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]prop-2-enamide

C20H20N4O4S — CID 24621130

About (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]prop-2-enamide

(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 24621130) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 24621130
• Molecular Formula: C20H20N4O4S
• Molecular Weight: 412.47 g/mol
• Exact Mass: 412.12
• IUPAC Name: (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: COc1cc(/C=C/C(=O)Nc2nc(C)c(-c3nccn3C)s2)cc2c1OCCO2
• InChI: InChI=1S/C20H20N4O4S/c1-12-18(19-21-6-7-24(19)2)29-20(22-12)23-16(25)5-4-13-10-14(26-3)17-15(11-13)27-8-9-28-17/h4-7,10-11H,8-9H2,1-3H3,(H,22,23,25)/b5-4+
• InChIKey: IECOJKPJOORGQW-SNAWJCMRSA-N
• XLogP: 3.28
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.47
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]prop-2-enamide (CID 24621130) is (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]prop-2-enamide?

The canonical SMILES for (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]prop-2-enamide is COc1cc(/C=C/C(=O)Nc2nc(C)c(-c3nccn3C)s2)cc2c1OCCO2.

What is the InChIKey of (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]prop-2-enamide?

The InChIKey is IECOJKPJOORGQW-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-12-18(19-21-6-7-24(19)2)29-20(22-12)23-16(25)5-4-13-10-14(26-3)17-15(11-13)27-8-9-28-17/h4-7,10-11H,8-9H2,1-3H3,(H,22,23,25)/b5-4+.

What are the key properties of (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]prop-2-enamide?

(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 412.47 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 24621130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).