2-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid

C15H18FNO4S — CID 3160440

IUPAC2-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(C(=O)O)CSC1c1ccc(F)cc1
InChIInChI=1S/C15H18FNO4S/c1-15(2,3)21-14(20)17-11(13(18)19)8-22-12(17)9-4-6-10(16)7-5-9/h4-7,11-12H,8H2,1-3H3,(H,18,19)
InChIKeyPJVSMSDSNDKWKF-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.26
Rot. Bonds2

About 2-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid

2-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 3160440) has the molecular formula C15H18FNO4S and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID3160440
Molecular FormulaC15H18FNO4S
Molecular Weight327.38 g/mol
Exact Mass327.09
IUPAC Name2-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(C(=O)O)CSC1c1ccc(F)cc1
InChIInChI=1S/C15H18FNO4S/c1-15(2,3)21-14(20)17-11(13(18)19)8-22-12(17)9-4-6-10(16)7-5-9/h4-7,11-12H,8H2,1-3H3,(H,18,19)
InChIKeyPJVSMSDSNDKWKF-UHFFFAOYSA-N
XLogP3.26
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid (CID 3160440) is 2-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid is CC(C)(C)OC(=O)N1C(C(=O)O)CSC1c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is PJVSMSDSNDKWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO4S/c1-15(2,3)21-14(20)17-11(13(18)19)8-22-12(17)9-4-6-10(16)7-5-9/h4-7,11-12H,8H2,1-3H3,(H,18,19).
What are the key properties of 2-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid?
2-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 3160440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).