(2-phenyl-1,3-thiazol-4-yl)methyl 3-[(3,4-difluorophenyl)sulfonylamino]benzoate

C23H16F2N2O4S2 — CID 2123712

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
SMILESO=C(OCc1csc(-c2ccccc2)n1)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1
InChIInChI=1S/C23H16F2N2O4S2/c24-20-10-9-19(12-21(20)25)33(29,30)27-17-8-4-7-16(11-17)23(28)31-13-18-14-32-22(26-18)15-5-2-1-3-6-15/h1-12,14,27H,13H2
InChIKeyQZOIXMKSURKALF-UHFFFAOYSA-N
MW486.52 g/mol
LogP5.25
Rot. Bonds7

About (2-phenyl-1,3-thiazol-4-yl)methyl 3-[(3,4-difluorophenyl)sulfonylamino]benzoate

(2-phenyl-1,3-thiazol-4-yl)methyl 3-[(3,4-difluorophenyl)sulfonylamino]benzoate (PubChem CID 2123712) has the molecular formula C23H16F2N2O4S2 and a molecular weight of 486.52 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl 3-[(3,4-difluorophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
PubChem CID2123712
Molecular FormulaC23H16F2N2O4S2
Molecular Weight486.52 g/mol
Exact Mass486.05
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
SMILESO=C(OCc1csc(-c2ccccc2)n1)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1
InChIInChI=1S/C23H16F2N2O4S2/c24-20-10-9-19(12-21(20)25)33(29,30)27-17-8-4-7-16(11-17)23(28)31-13-18-14-32-22(26-18)15-5-2-1-3-6-15/h1-12,14,27H,13H2
InChIKeyQZOIXMKSURKALF-UHFFFAOYSA-N
XLogP5.25
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 3-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 3-[(3,4-difluorophenyl)sulfonylamino]benzoate (CID 2123712) is (2-phenyl-1,3-thiazol-4-yl)methyl 3-[(3,4-difluorophenyl)sulfonylamino]benzoate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl 3-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl 3-[(3,4-difluorophenyl)sulfonylamino]benzoate is O=C(OCc1csc(-c2ccccc2)n1)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl 3-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The InChIKey is QZOIXMKSURKALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N2O4S2/c24-20-10-9-19(12-21(20)25)33(29,30)27-17-8-4-7-16(11-17)23(28)31-13-18-14-32-22(26-18)15-5-2-1-3-6-15/h1-12,14,27H,13H2.
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl 3-[(3,4-difluorophenyl)sulfonylamino]benzoate?
(2-phenyl-1,3-thiazol-4-yl)methyl 3-[(3,4-difluorophenyl)sulfonylamino]benzoate has a molecular weight of 486.52 g/mol, XLogP of 5.25, 7 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 3-[(3,4-difluorophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 2123712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).