(1-methylazetidin-3-yl) 2-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate

C21H21FN2O3S — CID 175173180

IUPAC(1-methylazetidin-3-yl) 2-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
SMILESCc1cccc(C(=O)OC2CN(C)C2)c1N1C(=O)CSC1c1ccc(F)cc1
InChIInChI=1S/C21H21FN2O3S/c1-13-4-3-5-17(21(26)27-16-10-23(2)11-16)19(13)24-18(25)12-28-20(24)14-6-8-15(22)9-7-14/h3-9,16,20H,10-12H2,1-2H3
InChIKeyPDVLRYHHXSRAFD-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.38
Rot. Bonds4

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

(1-methylazetidin-3-yl) 2-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate (PubChem CID 175173180) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is (1-methylazetidin-3-yl) 2-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate.

Molecular Properties

Compound Name(1-methylazetidin-3-yl) 2-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
PubChem CID175173180
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Name(1-methylazetidin-3-yl) 2-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
SMILESCc1cccc(C(=O)OC2CN(C)C2)c1N1C(=O)CSC1c1ccc(F)cc1
InChIInChI=1S/C21H21FN2O3S/c1-13-4-3-5-17(21(26)27-16-10-23(2)11-16)19(13)24-18(25)12-28-20(24)14-6-8-15(22)9-7-14/h3-9,16,20H,10-12H2,1-2H3
InChIKeyPDVLRYHHXSRAFD-UHFFFAOYSA-N
XLogP3.38
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(4-fluorophenyl)-3-(4-methylphenyl)-1,3-thiazolidin-4-one
CID 741588
N-[3-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-2,4-dimethylphenyl]sulfonylbenzamide
CID 140808370
3-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
CID 130385895
fluoro 5-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-6-methylpyridine-2-carboxylate
CID 145367166
propan-2-yl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
CID 130385743
3-(4-bromo-2,6-difluorophenyl)-2-(4-fluorophenyl)-1,3-thiazolidin-4-one
CID 130385863
5-ethyl-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-(2-hydroxyethoxy)-3-methylbenzoic acid
CID 175161522
pyridin-2-yl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
CID 130385628
1-adamantyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
CID 130385606
ethyl 2-acetamido-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
CID 175170423
3-(3,4-dimethoxy-5-methylphenyl)-2-(4-fluorophenyl)-1,3-thiazolidin-4-one
CID 130395733
2-[4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3H-pyridin-4-yl]-3-methylbenzoic acid
CID 175160582

Frequently Asked Questions

What is the IUPAC name of (1-methylazetidin-3-yl) 2-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate?
The IUPAC name of (1-methylazetidin-3-yl) 2-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate (CID 175173180) is (1-methylazetidin-3-yl) 2-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate.
What is the SMILES notation for (1-methylazetidin-3-yl) 2-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate?
The canonical SMILES for (1-methylazetidin-3-yl) 2-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate is Cc1cccc(C(=O)OC2CN(C)C2)c1N1C(=O)CSC1c1ccc(F)cc1.
What is the InChIKey of (1-methylazetidin-3-yl) 2-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate?
The InChIKey is PDVLRYHHXSRAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c1-13-4-3-5-17(21(26)27-16-10-23(2)11-16)19(13)24-18(25)12-28-20(24)14-6-8-15(22)9-7-14/h3-9,16,20H,10-12H2,1-2H3.
What are the key properties of (1-methylazetidin-3-yl) 2-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate?
(1-methylazetidin-3-yl) 2-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate has a molecular weight of 400.48 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylazetidin-3-yl) 2-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate is sourced from PubChem (CID 175173180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).