[(3R)-2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-(2-ethylbutyl)benzoate

C36H37F2N5O3S — CID 59975558

About [(3R)-2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-(2-ethylbutyl)benzoate

[(3R)-2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-(2-ethylbutyl)benzoate (PubChem CID 59975558) has the molecular formula C36H37F2N5O3S and a molecular weight of 657.79 g/mol. Its IUPAC name is [(3R)-2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-(2-ethylbutyl)benzoate.

Molecular Properties

• Compound Name: [(3R)-2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-(2-ethylbutyl)benzoate
• PubChem CID: 59975558
• Molecular Formula: C36H37F2N5O3S
• Molecular Weight: 657.79 g/mol
• Exact Mass: 657.26
• IUPAC Name: [(3R)-2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-(2-ethylbutyl)benzoate
• SMILES: C=Nc1ccc(-c2csc([C@H](C)C(Cn3cncn3)(OCOC(=O)c3cccc(CC(CC)CC)c3)c3ccc(F)cc3F)n2)cc1
• InChI: InChI=1S/C36H37F2N5O3S/c1-5-25(6-2)16-26-8-7-9-28(17-26)35(44)45-23-46-36(20-43-22-40-21-41-43,31-15-12-29(37)18-32(31)38)24(3)34-42-33(19-47-34)27-10-13-30(39-4)14-11-27/h7-15,17-19,21-22,24-25H,4-6,16,20,23H2,1-3H3/t24-,36?/m0/s1
• InChIKey: XKUYZIRFKNFTEQ-YIDLWOTISA-N
• XLogP: 8.52
• TPSA: 91.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.79
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-(2-ethylbutyl)benzoate?

The IUPAC name of [(3R)-2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-(2-ethylbutyl)benzoate (CID 59975558) is [(3R)-2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-(2-ethylbutyl)benzoate.

What is the SMILES notation for [(3R)-2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-(2-ethylbutyl)benzoate?

The canonical SMILES for [(3R)-2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-(2-ethylbutyl)benzoate is C=Nc1ccc(-c2csc([C@H](C)C(Cn3cncn3)(OCOC(=O)c3cccc(CC(CC)CC)c3)c3ccc(F)cc3F)n2)cc1.

What is the InChIKey of [(3R)-2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-(2-ethylbutyl)benzoate?

The InChIKey is XKUYZIRFKNFTEQ-YIDLWOTISA-N. The full InChI is InChI=1S/C36H37F2N5O3S/c1-5-25(6-2)16-26-8-7-9-28(17-26)35(44)45-23-46-36(20-43-22-40-21-41-43,31-15-12-29(37)18-32(31)38)24(3)34-42-33(19-47-34)27-10-13-30(39-4)14-11-27/h7-15,17-19,21-22,24-25H,4-6,16,20,23H2,1-3H3/t24-,36?/m0/s1.

What are the key properties of [(3R)-2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-(2-ethylbutyl)benzoate?

[(3R)-2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-(2-ethylbutyl)benzoate has a molecular weight of 657.79 g/mol, XLogP of 8.52, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-(2-ethylbutyl)benzoate is sourced from PubChem (CID 59975558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).