4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol

C20H18Cl2F4N2O4S — CID 145128877

About 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol

4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 145128877) has the molecular formula C20H18Cl2F4N2O4S and a molecular weight of 529.34 g/mol. Its IUPAC name is 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

• Compound Name: 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
• PubChem CID: 145128877
• Molecular Formula: C20H18Cl2F4N2O4S
• Molecular Weight: 529.34 g/mol
• Exact Mass: 528.03
• IUPAC Name: 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
• SMILES: N/C(=C\NC1C(O)C(CO)OC(Sc2cc(Cl)c(F)c(Cl)c2)C1O)c1cc(F)c(F)c(F)c1
• InChI: InChI=1S/C20H18Cl2F4N2O4S/c21-9-3-8(4-10(22)15(9)25)33-20-19(31)17(18(30)14(6-29)32-20)28-5-13(27)7-1-11(23)16(26)12(24)2-7/h1-5,14,17-20,28-31H,6,27H2/b13-5-
• InChIKey: VPAGZLOPGYMEPO-ACAGNQJTSA-N
• XLogP: 3.00
• TPSA: 107.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.34
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?

The IUPAC name of 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol (CID 145128877) is 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol.

What is the SMILES notation for 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?

The canonical SMILES for 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol is N/C(=C\NC1C(O)C(CO)OC(Sc2cc(Cl)c(F)c(Cl)c2)C1O)c1cc(F)c(F)c(F)c1.

What is the InChIKey of 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?

The InChIKey is VPAGZLOPGYMEPO-ACAGNQJTSA-N. The full InChI is InChI=1S/C20H18Cl2F4N2O4S/c21-9-3-8(4-10(22)15(9)25)33-20-19(31)17(18(30)14(6-29)32-20)28-5-13(27)7-1-11(23)16(26)12(24)2-7/h1-5,14,17-20,28-31H,6,27H2/b13-5-.

What are the key properties of 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?

4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 529.34 g/mol, XLogP of 3.00, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 145128877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).