[(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-methylbenzoate

C31H27F2N5O3S — CID 59093746

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-methylbenzoate

[(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-methylbenzoate (PubChem CID 59093746) has the molecular formula C31H27F2N5O3S and a molecular weight of 587.65 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-methylbenzoate.

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-methylbenzoate
• PubChem CID: 59093746
• Molecular Formula: C31H27F2N5O3S
• Molecular Weight: 587.65 g/mol
• Exact Mass: 587.18
• 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-methylbenzoate
• SMILES: C=Nc1ccc(-c2csc([C@H](C)C(Cn3cncn3)(OCOC(=O)c3cccc(C)c3)c3ccc(F)cc3F)n2)cc1
• InChI: InChI=1S/C31H27F2N5O3S/c1-20-5-4-6-23(13-20)30(39)40-19-41-31(16-38-18-35-17-36-38,26-12-9-24(32)14-27(26)33)21(2)29-37-28(15-42-29)22-7-10-25(34-3)11-8-22/h4-15,17-18,21H,3,16,19H2,1-2H3/t21-,31?/m0/s1
• InChIKey: ZCSGXBGKADBBBT-FEAGIOCNSA-N
• XLogP: 6.85
• TPSA: 91.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.65
LogP ≤ 5	6.85
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-methylbenzoate?

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-methylbenzoate (CID 59093746) 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-methylbenzoate.

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-methylbenzoate?

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-methylbenzoate is C=Nc1ccc(-c2csc([C@H](C)C(Cn3cncn3)(OCOC(=O)c3cccc(C)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-methylbenzoate?

The InChIKey is ZCSGXBGKADBBBT-FEAGIOCNSA-N. The full InChI is InChI=1S/C31H27F2N5O3S/c1-20-5-4-6-23(13-20)30(39)40-19-41-31(16-38-18-35-17-36-38,26-12-9-24(32)14-27(26)33)21(2)29-37-28(15-42-29)22-7-10-25(34-3)11-8-22/h4-15,17-18,21H,3,16,19H2,1-2H3/t21-,31?/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-methylbenzoate?

[(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-methylbenzoate has a molecular weight of 587.65 g/mol, XLogP of 6.85, 11 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-methylbenzoate is sourced from PubChem (CID 59093746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).