N-[4-[3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide

C23H17FN2O4S — CID 71956464

IUPACN-[4-[3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc(C2SCC(=O)N2c2ccc(F)cc2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H17FN2O4S/c24-16-4-8-18(9-5-16)26-21(27)12-31-23(26)14-1-6-17(7-2-14)25-22(28)15-3-10-19-20(11-15)30-13-29-19/h1-11,23H,12-13H2,(H,25,28)
InChIKeyKFIDTAISGRPUMJ-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.59
Rot. Bonds4

About N-[4-[3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide

N-[4-[3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 71956464) has the molecular formula C23H17FN2O4S and a molecular weight of 436.46 g/mol. Its IUPAC name is N-[4-[3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID71956464
Molecular FormulaC23H17FN2O4S
Molecular Weight436.46 g/mol
Exact Mass436.09
IUPAC NameN-[4-[3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc(C2SCC(=O)N2c2ccc(F)cc2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H17FN2O4S/c24-16-4-8-18(9-5-16)26-21(27)12-31-23(26)14-1-6-17(7-2-14)25-22(28)15-3-10-19-20(11-15)30-13-29-19/h1-11,23H,12-13H2,(H,25,28)
InChIKeyKFIDTAISGRPUMJ-UHFFFAOYSA-N
XLogP4.59
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-[3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide (CID 71956464) is N-[4-[3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-[3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-[3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1ccc(C2SCC(=O)N2c2ccc(F)cc2)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-[3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is KFIDTAISGRPUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O4S/c24-16-4-8-18(9-5-16)26-21(27)12-31-23(26)14-1-6-17(7-2-14)25-22(28)15-3-10-19-20(11-15)30-13-29-19/h1-11,23H,12-13H2,(H,25,28).
What are the key properties of N-[4-[3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-[3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 436.46 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 71956464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).