3-[4-oxo-5-(2-phenylpropylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C15H15NO3S2 — CID 56985050

IUPAC3-[4-oxo-5-(2-phenylpropylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESCC(C=C1SC(=S)N(CCC(=O)O)C1=O)c1ccccc1
InChIInChI=1S/C15H15NO3S2/c1-10(11-5-3-2-4-6-11)9-12-14(19)16(15(20)21-12)8-7-13(17)18/h2-6,9-10H,7-8H2,1H3,(H,17,18)
InChIKeyJNWCCIWFENXDKH-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.01
Rot. Bonds5

About 3-[4-oxo-5-(2-phenylpropylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[4-oxo-5-(2-phenylpropylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 56985050) has the molecular formula C15H15NO3S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-[4-oxo-5-(2-phenylpropylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-oxo-5-(2-phenylpropylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID56985050
Molecular FormulaC15H15NO3S2
Molecular Weight321.42 g/mol
Exact Mass321.05
IUPAC Name3-[4-oxo-5-(2-phenylpropylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESCC(C=C1SC(=S)N(CCC(=O)O)C1=O)c1ccccc1
InChIInChI=1S/C15H15NO3S2/c1-10(11-5-3-2-4-6-11)9-12-14(19)16(15(20)21-12)8-7-13(17)18/h2-6,9-10H,7-8H2,1H3,(H,17,18)
InChIKeyJNWCCIWFENXDKH-UHFFFAOYSA-N
XLogP3.01
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2920102
3-[5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 7011006
3-[(5Z)-4-oxo-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 18754355
3-[4-oxo-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 57162897
3-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5Z)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 158135642
4-[(5E)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 6206726
3-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1201121
3-[(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1373031
3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1416320
3-[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 6378215
3-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1201123
3-[5-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 57230682

Frequently Asked Questions

What is the IUPAC name of 3-[4-oxo-5-(2-phenylpropylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 3-[4-oxo-5-(2-phenylpropylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 56985050) is 3-[4-oxo-5-(2-phenylpropylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-oxo-5-(2-phenylpropylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[4-oxo-5-(2-phenylpropylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is CC(C=C1SC(=S)N(CCC(=O)O)C1=O)c1ccccc1.
What is the InChIKey of 3-[4-oxo-5-(2-phenylpropylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is JNWCCIWFENXDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S2/c1-10(11-5-3-2-4-6-11)9-12-14(19)16(15(20)21-12)8-7-13(17)18/h2-6,9-10H,7-8H2,1H3,(H,17,18).
What are the key properties of 3-[4-oxo-5-(2-phenylpropylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
3-[4-oxo-5-(2-phenylpropylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 321.42 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-oxo-5-(2-phenylpropylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 56985050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).