(E)-N-[1-[[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide

C27H22F3N3O4S — CID 170076737

About (E)-N-[1-[[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide

(E)-N-[1-[[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide (PubChem CID 170076737) has the molecular formula C27H22F3N3O4S and a molecular weight of 541.55 g/mol. Its IUPAC name is (E)-N-[1-[[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide.

Molecular Properties

• Compound Name: (E)-N-[1-[[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide
• PubChem CID: 170076737
• Molecular Formula: C27H22F3N3O4S
• Molecular Weight: 541.55 g/mol
• Exact Mass: 541.13
• IUPAC Name: (E)-N-[1-[[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide
• SMILES: O=C/C=C/CCCC(=O)Nc1cccn(Cc2nc3cc(F)cc(OCc4ccc(F)cc4F)c3s2)c1=O
• InChI: InChI=1S/C27H22F3N3O4S/c28-18-9-8-17(20(30)12-18)16-37-23-14-19(29)13-22-26(23)38-25(32-22)15-33-10-5-6-21(27(33)36)31-24(35)7-3-1-2-4-11-34/h2,4-6,8-14H,1,3,7,15-16H2,(H,31,35)/b4-2+
• InChIKey: YVIJFHKQHJMZIH-DUXPYHPUSA-N
• XLogP: 5.37
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.55
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide?

The IUPAC name of (E)-N-[1-[[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide (CID 170076737) is (E)-N-[1-[[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide.

What is the SMILES notation for (E)-N-[1-[[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide?

The canonical SMILES for (E)-N-[1-[[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide is O=C/C=C/CCCC(=O)Nc1cccn(Cc2nc3cc(F)cc(OCc4ccc(F)cc4F)c3s2)c1=O.

What is the InChIKey of (E)-N-[1-[[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide?

The InChIKey is YVIJFHKQHJMZIH-DUXPYHPUSA-N. The full InChI is InChI=1S/C27H22F3N3O4S/c28-18-9-8-17(20(30)12-18)16-37-23-14-19(29)13-22-26(23)38-25(32-22)15-33-10-5-6-21(27(33)36)31-24(35)7-3-1-2-4-11-34/h2,4-6,8-14H,1,3,7,15-16H2,(H,31,35)/b4-2+.

What are the key properties of (E)-N-[1-[[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide?

(E)-N-[1-[[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide has a molecular weight of 541.55 g/mol, XLogP of 5.37, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[1-[[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide is sourced from PubChem (CID 170076737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).