2-[(2E)-3-(4-methylphenyl)-4-oxo-2-(3-phenylbut-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid

C22H21NO3S — CID 6479429

IUPAC2-[(2E)-3-(4-methylphenyl)-4-oxo-2-(3-phenylbut-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid
SMILESCC(=C/C=C1/SC(CC(=O)O)C(=O)N1c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C22H21NO3S/c1-15-8-11-18(12-9-15)23-20(27-19(22(23)26)14-21(24)25)13-10-16(2)17-6-4-3-5-7-17/h3-13,19H,14H2,1-2H3,(H,24,25)/b16-10?,20-13+
InChIKeyHUIBWVODQPTFHU-FSWJUVLBSA-N
MW379.48 g/mol
LogP4.86
Rot. Bonds5

About 2-[(2E)-3-(4-methylphenyl)-4-oxo-2-(3-phenylbut-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid

2-[(2E)-3-(4-methylphenyl)-4-oxo-2-(3-phenylbut-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 6479429) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is 2-[(2E)-3-(4-methylphenyl)-4-oxo-2-(3-phenylbut-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-3-(4-methylphenyl)-4-oxo-2-(3-phenylbut-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid
PubChem CID6479429
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Name2-[(2E)-3-(4-methylphenyl)-4-oxo-2-(3-phenylbut-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid
SMILESCC(=C/C=C1/SC(CC(=O)O)C(=O)N1c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C22H21NO3S/c1-15-8-11-18(12-9-15)23-20(27-19(22(23)26)14-21(24)25)13-10-16(2)17-6-4-3-5-7-17/h3-13,19H,14H2,1-2H3,(H,24,25)/b16-10?,20-13+
InChIKeyHUIBWVODQPTFHU-FSWJUVLBSA-N
XLogP4.86
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-3-(4-methylphenyl)-4-oxo-2-(3-phenylbut-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2E)-3-(4-methylphenyl)-4-oxo-2-(3-phenylbut-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid (CID 6479429) is 2-[(2E)-3-(4-methylphenyl)-4-oxo-2-(3-phenylbut-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-3-(4-methylphenyl)-4-oxo-2-(3-phenylbut-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2E)-3-(4-methylphenyl)-4-oxo-2-(3-phenylbut-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid is CC(=C/C=C1/SC(CC(=O)O)C(=O)N1c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of 2-[(2E)-3-(4-methylphenyl)-4-oxo-2-(3-phenylbut-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is HUIBWVODQPTFHU-FSWJUVLBSA-N. The full InChI is InChI=1S/C22H21NO3S/c1-15-8-11-18(12-9-15)23-20(27-19(22(23)26)14-21(24)25)13-10-16(2)17-6-4-3-5-7-17/h3-13,19H,14H2,1-2H3,(H,24,25)/b16-10?,20-13+.
What are the key properties of 2-[(2E)-3-(4-methylphenyl)-4-oxo-2-(3-phenylbut-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid?
2-[(2E)-3-(4-methylphenyl)-4-oxo-2-(3-phenylbut-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 379.48 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3-(4-methylphenyl)-4-oxo-2-(3-phenylbut-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 6479429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).