[2-[(Z,3E)-1-amino-3-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]imino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate

C23H17F7N4O3S — CID 171837418

About [2-[(Z,3E)-1-amino-3-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]imino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate

[2-[(Z,3E)-1-amino-3-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]imino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (PubChem CID 171837418) has the molecular formula C23H17F7N4O3S and a molecular weight of 562.47 g/mol. Its IUPAC name is [2-[(Z,3E)-1-amino-3-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]imino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.

Molecular Properties

• Compound Name: [2-[(Z,3E)-1-amino-3-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]imino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
• PubChem CID: 171837418
• Molecular Formula: C23H17F7N4O3S
• Molecular Weight: 562.47 g/mol
• Exact Mass: 562.09
• IUPAC Name: [2-[(Z,3E)-1-amino-3-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]imino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
• SMILES: CN(C(=O)Oc1c(C(=C/N)/C=N/c2csc(CO)n2)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1
• InChI: InChI=1S/C23H17F7N4O3S/c1-34(15-4-2-14(24)3-5-15)21(36)37-20-16(6-13(22(25,26)27)7-17(20)23(28,29)30)12(8-31)9-32-18-11-38-19(10-35)33-18/h2-9,11,35H,10,31H2,1H3/b12-8+,32-9+
• InChIKey: KGMYGHBCXKSPBU-AGPNETGLSA-N
• XLogP: 6.15
• TPSA: 101.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.47
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(Z,3E)-1-amino-3-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]imino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

The IUPAC name of [2-[(Z,3E)-1-amino-3-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]imino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (CID 171837418) is [2-[(Z,3E)-1-amino-3-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]imino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.

What is the SMILES notation for [2-[(Z,3E)-1-amino-3-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]imino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

The canonical SMILES for [2-[(Z,3E)-1-amino-3-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]imino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is CN(C(=O)Oc1c(C(=C/N)/C=N/c2csc(CO)n2)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1.

What is the InChIKey of [2-[(Z,3E)-1-amino-3-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]imino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

The InChIKey is KGMYGHBCXKSPBU-AGPNETGLSA-N. The full InChI is InChI=1S/C23H17F7N4O3S/c1-34(15-4-2-14(24)3-5-15)21(36)37-20-16(6-13(22(25,26)27)7-17(20)23(28,29)30)12(8-31)9-32-18-11-38-19(10-35)33-18/h2-9,11,35H,10,31H2,1H3/b12-8+,32-9+.

What are the key properties of [2-[(Z,3E)-1-amino-3-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]imino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

[2-[(Z,3E)-1-amino-3-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]imino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate has a molecular weight of 562.47 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z,3E)-1-amino-3-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]imino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is sourced from PubChem (CID 171837418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).