2-[2-cyclohexylimino-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C17H19FN2O3S — CID 11573855

IUPAC2-[2-cyclohexylimino-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1S/C(=N\C2CCCCC2)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C17H19FN2O3S/c18-11-6-8-13(9-7-11)20-16(23)14(10-15(21)22)24-17(20)19-12-4-2-1-3-5-12/h6-9,12,14H,1-5,10H2,(H,21,22)/b19-17-
InChIKeyFLVLNGVBMQWMCE-ZPHPHTNESA-N
MW350.42 g/mol
LogP3.44
Rot. Bonds4

About 2-[2-cyclohexylimino-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[2-cyclohexylimino-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 11573855) has the molecular formula C17H19FN2O3S and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[2-cyclohexylimino-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-cyclohexylimino-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID11573855
Molecular FormulaC17H19FN2O3S
Molecular Weight350.42 g/mol
Exact Mass350.11
IUPAC Name2-[2-cyclohexylimino-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1S/C(=N\C2CCCCC2)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C17H19FN2O3S/c18-11-6-8-13(9-7-11)20-16(23)14(10-15(21)22)24-17(20)19-12-4-2-1-3-5-12/h6-9,12,14H,1-5,10H2,(H,21,22)/b19-17-
InChIKeyFLVLNGVBMQWMCE-ZPHPHTNESA-N
XLogP3.44
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclohexylimino-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-cyclohexylimino-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 11573855) is 2-[2-cyclohexylimino-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-cyclohexylimino-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-cyclohexylimino-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1S/C(=N\C2CCCCC2)N(c2ccc(F)cc2)C1=O.
What is the InChIKey of 2-[2-cyclohexylimino-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is FLVLNGVBMQWMCE-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H19FN2O3S/c18-11-6-8-13(9-7-11)20-16(23)14(10-15(21)22)24-17(20)19-12-4-2-1-3-5-12/h6-9,12,14H,1-5,10H2,(H,21,22)/b19-17-.
What are the key properties of 2-[2-cyclohexylimino-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-cyclohexylimino-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 350.42 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclohexylimino-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 11573855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).