2-[N'-(4-methoxy-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

C29H25F5N6O4S — CID 123406918

About 2-[N'-(4-methoxy-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'-(4-methoxy-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 123406918) has the molecular formula C29H25F5N6O4S and a molecular weight of 648.61 g/mol. Its IUPAC name is 2-[N'-(4-methoxy-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'-(4-methoxy-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: 123406918
• Molecular Formula: C29H25F5N6O4S
• Molecular Weight: 648.61 g/mol
• Exact Mass: 648.16
• IUPAC Name: 2-[N'-(4-methoxy-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: COc1cc(C)c(/N=C(/N/N=C\c2ccc(-c3ncn(-c4ccc(OC(F)(F)C(F)(F)F)cc4)n3)cc2)SCC(=O)O)c(C)c1
• InChI: InChI=1S/C29H25F5N6O4S/c1-17-12-23(43-3)13-18(2)25(17)37-27(45-15-24(41)42)38-36-14-19-4-6-20(7-5-19)26-35-16-40(39-26)21-8-10-22(11-9-21)44-29(33,34)28(30,31)32/h4-14,16H,15H2,1-3H3,(H,37,38)(H,41,42)/b36-14-
• InChIKey: SMNQQJKXZBJWMR-KXVFHBAHSA-N
• XLogP: 6.52
• TPSA: 123.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.61
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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'-(4-methoxy-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'-(4-methoxy-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 123406918) is 2-[N'-(4-methoxy-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'-(4-methoxy-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'-(4-methoxy-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 COc1cc(C)c(/N=C(/N/N=C\c2ccc(-c3ncn(-c4ccc(OC(F)(F)C(F)(F)F)cc4)n3)cc2)SCC(=O)O)c(C)c1.

What is the InChIKey of 2-[N'-(4-methoxy-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 SMNQQJKXZBJWMR-KXVFHBAHSA-N. The full InChI is InChI=1S/C29H25F5N6O4S/c1-17-12-23(43-3)13-18(2)25(17)37-27(45-15-24(41)42)38-36-14-19-4-6-20(7-5-19)26-35-16-40(39-26)21-8-10-22(11-9-21)44-29(33,34)28(30,31)32/h4-14,16H,15H2,1-3H3,(H,37,38)(H,41,42)/b36-14-.

What are the key properties of 2-[N'-(4-methoxy-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'-(4-methoxy-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 648.61 g/mol, XLogP of 6.52, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N'-(4-methoxy-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 123406918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).