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

C16H17NO3S — CID 6479430

IUPAC2-[(2E)-4-oxo-2-(3-phenylpent-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid
SMILESCCC(=C/C=C1\NC(=O)C(CC(=O)O)S1)c1ccccc1
InChIInChI=1S/C16H17NO3S/c1-2-11(12-6-4-3-5-7-12)8-9-14-17-16(20)13(21-14)10-15(18)19/h3-9,13H,2,10H2,1H3,(H,17,20)(H,18,19)/b11-8?,14-9+
InChIKeyNEEBVXBICAMWQA-MMBCCGJPSA-N
MW303.38 g/mol
LogP3.03
Rot. Bonds5

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

2-[(2E)-4-oxo-2-(3-phenylpent-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 6479430) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-[(2E)-4-oxo-2-(3-phenylpent-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-4-oxo-2-(3-phenylpent-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid
PubChem CID6479430
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name2-[(2E)-4-oxo-2-(3-phenylpent-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid
SMILESCCC(=C/C=C1\NC(=O)C(CC(=O)O)S1)c1ccccc1
InChIInChI=1S/C16H17NO3S/c1-2-11(12-6-4-3-5-7-12)8-9-14-17-16(20)13(21-14)10-15(18)19/h3-9,13H,2,10H2,1H3,(H,17,20)(H,18,19)/b11-8?,14-9+
InChIKeyNEEBVXBICAMWQA-MMBCCGJPSA-N
XLogP3.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-4-oxo-2-(3-phenylpent-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2E)-4-oxo-2-(3-phenylpent-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid (CID 6479430) is 2-[(2E)-4-oxo-2-(3-phenylpent-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-4-oxo-2-(3-phenylpent-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2E)-4-oxo-2-(3-phenylpent-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid is CCC(=C/C=C1\NC(=O)C(CC(=O)O)S1)c1ccccc1.
What is the InChIKey of 2-[(2E)-4-oxo-2-(3-phenylpent-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is NEEBVXBICAMWQA-MMBCCGJPSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-2-11(12-6-4-3-5-7-12)8-9-14-17-16(20)13(21-14)10-15(18)19/h3-9,13H,2,10H2,1H3,(H,17,20)(H,18,19)/b11-8?,14-9+.
What are the key properties of 2-[(2E)-4-oxo-2-(3-phenylpent-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid?
2-[(2E)-4-oxo-2-(3-phenylpent-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 303.38 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-4-oxo-2-(3-phenylpent-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 6479430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).