1-[3-[[2-(1-fluoroethyl)-1,3-thiazole-5-carbonyl]amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide

C20H22FN5OS — CID 155750613

About 1-[3-[[2-(1-fluoroethyl)-1,3-thiazole-5-carbonyl]amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide

1-[3-[[2-(1-fluoroethyl)-1,3-thiazole-5-carbonyl]amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide (PubChem CID 155750613) has the molecular formula C20H22FN5OS and a molecular weight of 399.50 g/mol. Its IUPAC name is 1-[3-[[2-(1-fluoroethyl)-1,3-thiazole-5-carbonyl]amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide.

Molecular Properties

• Compound Name: 1-[3-[[2-(1-fluoroethyl)-1,3-thiazole-5-carbonyl]amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide
• PubChem CID: 155750613
• Molecular Formula: C20H22FN5OS
• Molecular Weight: 399.50 g/mol
• Exact Mass: 399.15
• IUPAC Name: 1-[3-[[2-(1-fluoroethyl)-1,3-thiazole-5-carbonyl]amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide
• SMILES: CC(F)c1ncc(C(=O)Nc2cccc(C(C)[N-]C=CNC3=C[N+](C)=C3)c2)s1
• InChI: InChI=1S/C20H22FN5OS/c1-13(21)20-24-10-18(28-20)19(27)25-16-6-4-5-15(9-16)14(2)22-7-8-23-17-11-26(3)12-17/h4-14,23H,1-3H3,(H,25,27)
• InChIKey: IVRDHNOZHCDFDG-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 71.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.50
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(1-fluoroethyl)-1,3-thiazole-5-carbonyl]amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide?

The IUPAC name of 1-[3-[[2-(1-fluoroethyl)-1,3-thiazole-5-carbonyl]amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide (CID 155750613) is 1-[3-[[2-(1-fluoroethyl)-1,3-thiazole-5-carbonyl]amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide.

What is the SMILES notation for 1-[3-[[2-(1-fluoroethyl)-1,3-thiazole-5-carbonyl]amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide?

The canonical SMILES for 1-[3-[[2-(1-fluoroethyl)-1,3-thiazole-5-carbonyl]amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide is CC(F)c1ncc(C(=O)Nc2cccc(C(C)[N-]C=CNC3=C[N+](C)=C3)c2)s1.

What is the InChIKey of 1-[3-[[2-(1-fluoroethyl)-1,3-thiazole-5-carbonyl]amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide?

The InChIKey is IVRDHNOZHCDFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5OS/c1-13(21)20-24-10-18(28-20)19(27)25-16-6-4-5-15(9-16)14(2)22-7-8-23-17-11-26(3)12-17/h4-14,23H,1-3H3,(H,25,27).

What are the key properties of 1-[3-[[2-(1-fluoroethyl)-1,3-thiazole-5-carbonyl]amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide?

1-[3-[[2-(1-fluoroethyl)-1,3-thiazole-5-carbonyl]amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide has a molecular weight of 399.50 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[2-(1-fluoroethyl)-1,3-thiazole-5-carbonyl]amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide is sourced from PubChem (CID 155750613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).