2-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methylphenyl)-1,3-thiazolidin-4-one

C17H14FNO3S — CID 126478989

IUPAC2-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methylphenyl)-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)CSC2c2ccc3c(c2)OCO3)cc1F
InChIInChI=1S/C17H14FNO3S/c1-10-2-4-12(7-13(10)18)19-16(20)8-23-17(19)11-3-5-14-15(6-11)22-9-21-14/h2-7,17H,8-9H2,1H3
InChIKeySEQVRSYWBYUWPD-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.64
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methylphenyl)-1,3-thiazolidin-4-one

2-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methylphenyl)-1,3-thiazolidin-4-one (PubChem CID 126478989) has the molecular formula C17H14FNO3S and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methylphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methylphenyl)-1,3-thiazolidin-4-one
PubChem CID126478989
Molecular FormulaC17H14FNO3S
Molecular Weight331.37 g/mol
Exact Mass331.07
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methylphenyl)-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)CSC2c2ccc3c(c2)OCO3)cc1F
InChIInChI=1S/C17H14FNO3S/c1-10-2-4-12(7-13(10)18)19-16(20)8-23-17(19)11-3-5-14-15(6-11)22-9-21-14/h2-7,17H,8-9H2,1H3
InChIKeySEQVRSYWBYUWPD-UHFFFAOYSA-N
XLogP3.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1,3-thiazolidin-4-one
CID 2987831
2-(1,3-benzodioxol-5-yl)-3-(4-ethoxyphenyl)-1,3-thiazolidin-4-one
CID 13317425
3-(3-fluoro-4-methylphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 4228860
N-[3-[3-(3-fluoro-4-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]acetamide
CID 24715230
N-[3-[3-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-fluorobenzamide
CID 42667093
N-[4-[(2R)-3-(3-fluoro-4-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]naphthalene-1-carboxamide
CID 93127919
N-[4-[3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 71956464
N-[3-[(2S)-3-(3-fluoro-4-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]naphthalene-1-carboxamide
CID 93127960
3-fluoro-N-[3-[(2S)-3-(3-fluoro-4-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 93127958
3-(3-chloro-4-methylphenyl)-2-(4-methylphenyl)-1,3-thiazolidin-4-one
CID 5057472
(2S)-2-(4-fluorophenyl)-3-(4-methylphenyl)-1,3-thiazolidin-4-one
CID 741588
2-(3,4-difluorophenyl)-3-(4-iodophenyl)-1,3-thiazolidin-4-one
CID 4133056

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methylphenyl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methylphenyl)-1,3-thiazolidin-4-one (CID 126478989) is 2-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methylphenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methylphenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methylphenyl)-1,3-thiazolidin-4-one is Cc1ccc(N2C(=O)CSC2c2ccc3c(c2)OCO3)cc1F.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methylphenyl)-1,3-thiazolidin-4-one?
The InChIKey is SEQVRSYWBYUWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO3S/c1-10-2-4-12(7-13(10)18)19-16(20)8-23-17(19)11-3-5-14-15(6-11)22-9-21-14/h2-7,17H,8-9H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methylphenyl)-1,3-thiazolidin-4-one?
2-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methylphenyl)-1,3-thiazolidin-4-one has a molecular weight of 331.37 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methylphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 126478989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).