(2-phenyl-1,3-thiazol-4-yl)methyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate

C27H19ClF3N3O2S — CID 90977637

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate
SMILES[H]/N=C(/C/C(=N\c1ccccc1Cl)c1ccc(C(=O)OCc2csc(-c3ccccc3)n2)cc1)C(F)(F)F
InChIInChI=1S/C27H19ClF3N3O2S/c28-21-8-4-5-9-22(21)34-23(14-24(32)27(29,30)31)17-10-12-19(13-11-17)26(35)36-15-20-16-37-25(33-20)18-6-2-1-3-7-18/h1-13,16,32H,14-15H2/b32-24-,34-23+
InChIKeyPPYNHKMHYMAOIK-HGWYCAKNSA-N
MW541.98 g/mol
LogP7.91
Rot. Bonds8

About (2-phenyl-1,3-thiazol-4-yl)methyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate

(2-phenyl-1,3-thiazol-4-yl)methyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate (PubChem CID 90977637) has the molecular formula C27H19ClF3N3O2S and a molecular weight of 541.98 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate
PubChem CID90977637
Molecular FormulaC27H19ClF3N3O2S
Molecular Weight541.98 g/mol
Exact Mass541.08
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate
SMILES[H]/N=C(/C/C(=N\c1ccccc1Cl)c1ccc(C(=O)OCc2csc(-c3ccccc3)n2)cc1)C(F)(F)F
InChIInChI=1S/C27H19ClF3N3O2S/c28-21-8-4-5-9-22(21)34-23(14-24(32)27(29,30)31)17-10-12-19(13-11-17)26(35)36-15-20-16-37-25(33-20)18-6-2-1-3-7-18/h1-13,16,32H,14-15H2/b32-24-,34-23+
InChIKeyPPYNHKMHYMAOIK-HGWYCAKNSA-N
XLogP7.91
TPSA75.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.98
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate (CID 90977637) is (2-phenyl-1,3-thiazol-4-yl)methyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate is [H]/N=C(/C/C(=N\c1ccccc1Cl)c1ccc(C(=O)OCc2csc(-c3ccccc3)n2)cc1)C(F)(F)F.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate?
The InChIKey is PPYNHKMHYMAOIK-HGWYCAKNSA-N. The full InChI is InChI=1S/C27H19ClF3N3O2S/c28-21-8-4-5-9-22(21)34-23(14-24(32)27(29,30)31)17-10-12-19(13-11-17)26(35)36-15-20-16-37-25(33-20)18-6-2-1-3-7-18/h1-13,16,32H,14-15H2/b32-24-,34-23+.
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate?
(2-phenyl-1,3-thiazol-4-yl)methyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate has a molecular weight of 541.98 g/mol, XLogP of 7.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-thiazol-4-yl)methyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate is sourced from PubChem (CID 90977637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).