2-[N'-(2,6-dimethylphenyl)-N-[(Z)-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidoyl]sulfanylacetic acid

C28H23F5N6O3S — CID 123394152

About 2-[N'-(2,6-dimethylphenyl)-N-[(Z)-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidoyl]sulfanylacetic acid

2-[N'-(2,6-dimethylphenyl)-N-[(Z)-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidoyl]sulfanylacetic acid (PubChem CID 123394152) has the molecular formula C28H23F5N6O3S and a molecular weight of 618.59 g/mol. Its IUPAC name is 2-[N'-(2,6-dimethylphenyl)-N-[(Z)-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidoyl]sulfanylacetic acid.

Molecular Properties

• Compound Name: 2-[N'-(2,6-dimethylphenyl)-N-[(Z)-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidoyl]sulfanylacetic acid
• PubChem CID: 123394152
• Molecular Formula: C28H23F5N6O3S
• Molecular Weight: 618.59 g/mol
• Exact Mass: 618.15
• IUPAC Name: 2-[N'-(2,6-dimethylphenyl)-N-[(Z)-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidoyl]sulfanylacetic acid
• SMILES: Cc1cccc(C)c1/N=C(/N/N=C\c1ccc(-c2ncn(-c3ccc(OC(F)(F)C(F)(F)F)cc3)n2)cc1)SCC(=O)O
• InChI: InChI=1S/C28H23F5N6O3S/c1-17-4-3-5-18(2)24(17)36-26(43-15-23(40)41)37-35-14-19-6-8-20(9-7-19)25-34-16-39(38-25)21-10-12-22(13-11-21)42-28(32,33)27(29,30)31/h3-14,16H,15H2,1-2H3,(H,36,37)(H,40,41)/b35-14-
• InChIKey: NAYPKFSJXFZPIU-BQIMNVTISA-N
• XLogP: 6.51
• TPSA: 113.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.59
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_urea_L(1)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[N'-(2,6-dimethylphenyl)-N-[(Z)-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidoyl]sulfanylacetic acid?

The IUPAC name of 2-[N'-(2,6-dimethylphenyl)-N-[(Z)-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidoyl]sulfanylacetic acid (CID 123394152) is 2-[N'-(2,6-dimethylphenyl)-N-[(Z)-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidoyl]sulfanylacetic acid.

What is the SMILES notation for 2-[N'-(2,6-dimethylphenyl)-N-[(Z)-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidoyl]sulfanylacetic acid?

The canonical SMILES for 2-[N'-(2,6-dimethylphenyl)-N-[(Z)-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidoyl]sulfanylacetic acid is Cc1cccc(C)c1/N=C(/N/N=C\c1ccc(-c2ncn(-c3ccc(OC(F)(F)C(F)(F)F)cc3)n2)cc1)SCC(=O)O.

What is the InChIKey of 2-[N'-(2,6-dimethylphenyl)-N-[(Z)-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidoyl]sulfanylacetic acid?

The InChIKey is NAYPKFSJXFZPIU-BQIMNVTISA-N. The full InChI is InChI=1S/C28H23F5N6O3S/c1-17-4-3-5-18(2)24(17)36-26(43-15-23(40)41)37-35-14-19-6-8-20(9-7-19)25-34-16-39(38-25)21-10-12-22(13-11-21)42-28(32,33)27(29,30)31/h3-14,16H,15H2,1-2H3,(H,36,37)(H,40,41)/b35-14-.

What are the key properties of 2-[N'-(2,6-dimethylphenyl)-N-[(Z)-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidoyl]sulfanylacetic acid?

2-[N'-(2,6-dimethylphenyl)-N-[(Z)-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidoyl]sulfanylacetic acid has a molecular weight of 618.59 g/mol, XLogP of 6.51, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N'-(2,6-dimethylphenyl)-N-[(Z)-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidoyl]sulfanylacetic acid is sourced from PubChem (CID 123394152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).