(Z)-2-cyano-3-(2,6-difluoroanilino)-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide

C25H17F5N6O2S — CID 138511583

About (Z)-2-cyano-3-(2,6-difluoroanilino)-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide

(Z)-2-cyano-3-(2,6-difluoroanilino)-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide (PubChem CID 138511583) has the molecular formula C25H17F5N6O2S and a molecular weight of 560.51 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2,6-difluoroanilino)-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-(2,6-difluoroanilino)-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide
• PubChem CID: 138511583
• Molecular Formula: C25H17F5N6O2S
• Molecular Weight: 560.51 g/mol
• Exact Mass: 560.11
• IUPAC Name: (Z)-2-cyano-3-(2,6-difluoroanilino)-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide
• SMILES: N#C/C(C(=O)Nc1ccc(/C(N)=N/C=N/c2ccc(OC(F)(F)F)cc2)cc1)=C(/S)Nc1c(F)cccc1F
• InChI: InChI=1S/C25H17F5N6O2S/c26-19-2-1-3-20(27)21(19)36-24(39)18(12-31)23(37)35-16-6-4-14(5-7-16)22(32)34-13-33-15-8-10-17(11-9-15)38-25(28,29)30/h1-11,13,36,39H,(H,35,37)(H2,32,33,34)/b24-18-
• InChIKey: WOIUKUBVPKJBCF-MOHJPFBDSA-N
• XLogP: 5.64
• TPSA: 124.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.51
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2,6-difluoroanilino)-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-(2,6-difluoroanilino)-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide (CID 138511583) is (Z)-2-cyano-3-(2,6-difluoroanilino)-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-(2,6-difluoroanilino)-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-(2,6-difluoroanilino)-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide is N#C/C(C(=O)Nc1ccc(/C(N)=N/C=N/c2ccc(OC(F)(F)F)cc2)cc1)=C(/S)Nc1c(F)cccc1F.

What is the InChIKey of (Z)-2-cyano-3-(2,6-difluoroanilino)-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide?

The InChIKey is WOIUKUBVPKJBCF-MOHJPFBDSA-N. The full InChI is InChI=1S/C25H17F5N6O2S/c26-19-2-1-3-20(27)21(19)36-24(39)18(12-31)23(37)35-16-6-4-14(5-7-16)22(32)34-13-33-15-8-10-17(11-9-15)38-25(28,29)30/h1-11,13,36,39H,(H,35,37)(H2,32,33,34)/b24-18-.

What are the key properties of (Z)-2-cyano-3-(2,6-difluoroanilino)-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide?

(Z)-2-cyano-3-(2,6-difluoroanilino)-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide has a molecular weight of 560.51 g/mol, XLogP of 5.64, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-(2,6-difluoroanilino)-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide is sourced from PubChem (CID 138511583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).