N-ethyl-N-[[2-[(E)-ethylideneamino]-1,3-benzothiazol-5-yl]sulfanyl]-2,2,2-trifluoro-1-(4-fluorophenyl)ethanamine;N-methylmethanamine

C21H24F4N4S2 — CID 168898701

About N-ethyl-N-[[2-[(E)-ethylideneamino]-1,3-benzothiazol-5-yl]sulfanyl]-2,2,2-trifluoro-1-(4-fluorophenyl)ethanamine;N-methylmethanamine

N-ethyl-N-[[2-[(E)-ethylideneamino]-1,3-benzothiazol-5-yl]sulfanyl]-2,2,2-trifluoro-1-(4-fluorophenyl)ethanamine;N-methylmethanamine (PubChem CID 168898701) has the molecular formula C21H24F4N4S2 and a molecular weight of 472.58 g/mol. Its IUPAC name is N-ethyl-N-[[2-[(E)-ethylideneamino]-1,3-benzothiazol-5-yl]sulfanyl]-2,2,2-trifluoro-1-(4-fluorophenyl)ethanamine;N-methylmethanamine.

Molecular Properties

• Compound Name: N-ethyl-N-[[2-[(E)-ethylideneamino]-1,3-benzothiazol-5-yl]sulfanyl]-2,2,2-trifluoro-1-(4-fluorophenyl)ethanamine;N-methylmethanamine
• PubChem CID: 168898701
• Molecular Formula: C21H24F4N4S2
• Molecular Weight: 472.58 g/mol
• Exact Mass: 472.14
• IUPAC Name: N-ethyl-N-[[2-[(E)-ethylideneamino]-1,3-benzothiazol-5-yl]sulfanyl]-2,2,2-trifluoro-1-(4-fluorophenyl)ethanamine;N-methylmethanamine
• SMILES: C/C=N/c1nc2cc(SN(CC)C(c3ccc(F)cc3)C(F)(F)F)ccc2s1.CNC
• InChI: InChI=1S/C19H17F4N3S2.C2H7N/c1-3-24-18-25-15-11-14(9-10-16(15)27-18)28-26(4-2)17(19(21,22)23)12-5-7-13(20)8-6-12;1-3-2/h3,5-11,17H,4H2,1-2H3;3H,1-2H3/b24-3+
• InChIKey: DHVLRVJAPFVNSU-HDSLPECQSA-N
• XLogP: 6.63
• TPSA: 40.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.58
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[2-[(E)-ethylideneamino]-1,3-benzothiazol-5-yl]sulfanyl]-2,2,2-trifluoro-1-(4-fluorophenyl)ethanamine;N-methylmethanamine?

The IUPAC name of N-ethyl-N-[[2-[(E)-ethylideneamino]-1,3-benzothiazol-5-yl]sulfanyl]-2,2,2-trifluoro-1-(4-fluorophenyl)ethanamine;N-methylmethanamine (CID 168898701) is N-ethyl-N-[[2-[(E)-ethylideneamino]-1,3-benzothiazol-5-yl]sulfanyl]-2,2,2-trifluoro-1-(4-fluorophenyl)ethanamine;N-methylmethanamine.

What is the SMILES notation for N-ethyl-N-[[2-[(E)-ethylideneamino]-1,3-benzothiazol-5-yl]sulfanyl]-2,2,2-trifluoro-1-(4-fluorophenyl)ethanamine;N-methylmethanamine?

The canonical SMILES for N-ethyl-N-[[2-[(E)-ethylideneamino]-1,3-benzothiazol-5-yl]sulfanyl]-2,2,2-trifluoro-1-(4-fluorophenyl)ethanamine;N-methylmethanamine is C/C=N/c1nc2cc(SN(CC)C(c3ccc(F)cc3)C(F)(F)F)ccc2s1.CNC.

What is the InChIKey of N-ethyl-N-[[2-[(E)-ethylideneamino]-1,3-benzothiazol-5-yl]sulfanyl]-2,2,2-trifluoro-1-(4-fluorophenyl)ethanamine;N-methylmethanamine?

The InChIKey is DHVLRVJAPFVNSU-HDSLPECQSA-N. The full InChI is InChI=1S/C19H17F4N3S2.C2H7N/c1-3-24-18-25-15-11-14(9-10-16(15)27-18)28-26(4-2)17(19(21,22)23)12-5-7-13(20)8-6-12;1-3-2/h3,5-11,17H,4H2,1-2H3;3H,1-2H3/b24-3+;.

What are the key properties of N-ethyl-N-[[2-[(E)-ethylideneamino]-1,3-benzothiazol-5-yl]sulfanyl]-2,2,2-trifluoro-1-(4-fluorophenyl)ethanamine;N-methylmethanamine?

N-ethyl-N-[[2-[(E)-ethylideneamino]-1,3-benzothiazol-5-yl]sulfanyl]-2,2,2-trifluoro-1-(4-fluorophenyl)ethanamine;N-methylmethanamine has a molecular weight of 472.58 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-[[2-[(E)-ethylideneamino]-1,3-benzothiazol-5-yl]sulfanyl]-2,2,2-trifluoro-1-(4-fluorophenyl)ethanamine;N-methylmethanamine is sourced from PubChem (CID 168898701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).