(E)-3-(5-phenylfuran-2-yl)-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]prop-2-enamide

C26H18N4O3S — CID 17313285

About (E)-3-(5-phenylfuran-2-yl)-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]prop-2-enamide

(E)-3-(5-phenylfuran-2-yl)-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]prop-2-enamide (PubChem CID 17313285) has the molecular formula C26H18N4O3S and a molecular weight of 466.52 g/mol. Its IUPAC name is (E)-3-(5-phenylfuran-2-yl)-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(5-phenylfuran-2-yl)-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]prop-2-enamide
• PubChem CID: 17313285
• Molecular Formula: C26H18N4O3S
• Molecular Weight: 466.52 g/mol
• Exact Mass: 466.11
• IUPAC Name: (E)-3-(5-phenylfuran-2-yl)-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]prop-2-enamide
• SMILES: O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc2oc(-c3cccnc3)nc2c1
• InChI: InChI=1S/C26H18N4O3S/c31-24(13-10-20-9-12-22(32-20)17-5-2-1-3-6-17)30-26(34)28-19-8-11-23-21(15-19)29-25(33-23)18-7-4-14-27-16-18/h1-16H,(H2,28,30,31,34)/b13-10+
• InChIKey: ICTAZBMYIPHSIY-JLHYYAGUSA-N
• XLogP: 5.68
• TPSA: 93.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.52
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-phenylfuran-2-yl)-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]prop-2-enamide?

The IUPAC name of (E)-3-(5-phenylfuran-2-yl)-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]prop-2-enamide (CID 17313285) is (E)-3-(5-phenylfuran-2-yl)-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(5-phenylfuran-2-yl)-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]prop-2-enamide?

The canonical SMILES for (E)-3-(5-phenylfuran-2-yl)-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]prop-2-enamide is O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc2oc(-c3cccnc3)nc2c1.

What is the InChIKey of (E)-3-(5-phenylfuran-2-yl)-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]prop-2-enamide?

The InChIKey is ICTAZBMYIPHSIY-JLHYYAGUSA-N. The full InChI is InChI=1S/C26H18N4O3S/c31-24(13-10-20-9-12-22(32-20)17-5-2-1-3-6-17)30-26(34)28-19-8-11-23-21(15-19)29-25(33-23)18-7-4-14-27-16-18/h1-16H,(H2,28,30,31,34)/b13-10+.

What are the key properties of (E)-3-(5-phenylfuran-2-yl)-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]prop-2-enamide?

(E)-3-(5-phenylfuran-2-yl)-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]prop-2-enamide has a molecular weight of 466.52 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(5-phenylfuran-2-yl)-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17313285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).