1-(pyridine-3-carbonylamino)propan-2-yl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate

C26H24FN3O4S — CID 130386069

IUPAC1-(pyridine-3-carbonylamino)propan-2-yl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
SMILESCc1cc(C(=O)OC(C)CNC(=O)c2cccnc2)ccc1N1C(=O)CSC1c1ccc(F)cc1
InChIInChI=1S/C26H24FN3O4S/c1-16-12-19(26(33)34-17(2)13-29-24(32)20-4-3-11-28-14-20)7-10-22(16)30-23(31)15-35-25(30)18-5-8-21(27)9-6-18/h3-12,14,17,25H,13,15H2,1-2H3,(H,29,32)
InChIKeyMJIUWASUBJFHLY-UHFFFAOYSA-N
MW493.56 g/mol
LogP4.28
Rot. Bonds7

About 1-(pyridine-3-carbonylamino)propan-2-yl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate

1-(pyridine-3-carbonylamino)propan-2-yl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate (PubChem CID 130386069) has the molecular formula C26H24FN3O4S and a molecular weight of 493.56 g/mol. Its IUPAC name is 1-(pyridine-3-carbonylamino)propan-2-yl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate.

Molecular Properties

Compound Name1-(pyridine-3-carbonylamino)propan-2-yl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
PubChem CID130386069
Molecular FormulaC26H24FN3O4S
Molecular Weight493.56 g/mol
Exact Mass493.15
IUPAC Name1-(pyridine-3-carbonylamino)propan-2-yl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
SMILESCc1cc(C(=O)OC(C)CNC(=O)c2cccnc2)ccc1N1C(=O)CSC1c1ccc(F)cc1
InChIInChI=1S/C26H24FN3O4S/c1-16-12-19(26(33)34-17(2)13-29-24(32)20-4-3-11-28-14-20)7-10-22(16)30-23(31)15-35-25(30)18-5-8-21(27)9-6-18/h3-12,14,17,25H,13,15H2,1-2H3,(H,29,32)
InChIKeyMJIUWASUBJFHLY-UHFFFAOYSA-N
XLogP4.28
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(pyridine-3-carbonylamino)propan-2-yl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate?
The IUPAC name of 1-(pyridine-3-carbonylamino)propan-2-yl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate (CID 130386069) is 1-(pyridine-3-carbonylamino)propan-2-yl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate.
What is the SMILES notation for 1-(pyridine-3-carbonylamino)propan-2-yl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate?
The canonical SMILES for 1-(pyridine-3-carbonylamino)propan-2-yl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate is Cc1cc(C(=O)OC(C)CNC(=O)c2cccnc2)ccc1N1C(=O)CSC1c1ccc(F)cc1.
What is the InChIKey of 1-(pyridine-3-carbonylamino)propan-2-yl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate?
The InChIKey is MJIUWASUBJFHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O4S/c1-16-12-19(26(33)34-17(2)13-29-24(32)20-4-3-11-28-14-20)7-10-22(16)30-23(31)15-35-25(30)18-5-8-21(27)9-6-18/h3-12,14,17,25H,13,15H2,1-2H3,(H,29,32).
What are the key properties of 1-(pyridine-3-carbonylamino)propan-2-yl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate?
1-(pyridine-3-carbonylamino)propan-2-yl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate has a molecular weight of 493.56 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridine-3-carbonylamino)propan-2-yl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate is sourced from PubChem (CID 130386069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).