(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C22H18N4O2S2 — CID 55494367

About (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 55494367) has the molecular formula C22H18N4O2S2 and a molecular weight of 434.55 g/mol. Its IUPAC name is (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• PubChem CID: 55494367
• Molecular Formula: C22H18N4O2S2
• Molecular Weight: 434.55 g/mol
• Exact Mass: 434.09
• IUPAC Name: (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• SMILES: Cc1nc(COc2ccc(/C=C/C(=O)Nc3nnc(-c4ccccc4)s3)cc2)cs1
• InChI: InChI=1S/C22H18N4O2S2/c1-15-23-18(14-29-15)13-28-19-10-7-16(8-11-19)9-12-20(27)24-22-26-25-21(30-22)17-5-3-2-4-6-17/h2-12,14H,13H2,1H3,(H,24,26,27)/b12-9+
• InChIKey: ARARBTNIGLTFAA-FMIVXFBMSA-N
• XLogP: 5.20
• TPSA: 77.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.55
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 55494367) is (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

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

The canonical SMILES for (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is Cc1nc(COc2ccc(/C=C/C(=O)Nc3nnc(-c4ccccc4)s3)cc2)cs1.

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

The InChIKey is ARARBTNIGLTFAA-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H18N4O2S2/c1-15-23-18(14-29-15)13-28-19-10-7-16(8-11-19)9-12-20(27)24-22-26-25-21(30-22)17-5-3-2-4-6-17/h2-12,14H,13H2,1H3,(H,24,26,27)/b12-9+.

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

(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 434.55 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 55494367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).