(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide

C22H16N4O5S — CID 17335895

About (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide

(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide (PubChem CID 17335895) has the molecular formula C22H16N4O5S and a molecular weight of 448.46 g/mol. Its IUPAC name is (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 17335895
• Molecular Formula: C22H16N4O5S
• Molecular Weight: 448.46 g/mol
• Exact Mass: 448.08
• IUPAC Name: (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
• SMILES: CC(=O)Nc1ccc2nc(NC(=O)/C=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)sc2c1
• InChI: InChI=1S/C22H16N4O5S/c1-13(27)23-14-6-9-17-20(12-14)32-22(24-17)25-21(28)11-8-15-7-10-19(31-15)16-4-2-3-5-18(16)26(29)30/h2-12H,1H3,(H,23,27)(H,24,25,28)/b11-8+
• InChIKey: PNDKGUQBNGYWIZ-DHZHZOJOSA-N
• XLogP: 5.07
• TPSA: 127.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.46
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide (CID 17335895) is (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide?

The canonical SMILES for (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide is CC(=O)Nc1ccc2nc(NC(=O)/C=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)sc2c1.

What is the InChIKey of (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide?

The InChIKey is PNDKGUQBNGYWIZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H16N4O5S/c1-13(27)23-14-6-9-17-20(12-14)32-22(24-17)25-21(28)11-8-15-7-10-19(31-15)16-4-2-3-5-18(16)26(29)30/h2-12H,1H3,(H,23,27)(H,24,25,28)/b11-8+.

What are the key properties of (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide?

(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 448.46 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 17335895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).