2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid

C19H24N2O4S2 — CID 163851368

IUPAC2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid
SMILESCCCC(NC(=O)CCN1C(=O)/C(=C\c2ccc(C)cc2)SC1S)C(=O)O
InChIInChI=1S/C19H24N2O4S2/c1-3-4-14(18(24)25)20-16(22)9-10-21-17(23)15(27-19(21)26)11-13-7-5-12(2)6-8-13/h5-8,11,14,19,26H,3-4,9-10H2,1-2H3,(H,20,22)(H,24,25)/b15-11+
InChIKeyOUPVSGNFWCJNQB-RVDMUPIBSA-N
MW408.55 g/mol
LogP2.88
Rot. Bonds8

About 2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid

2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid (PubChem CID 163851368) has the molecular formula C19H24N2O4S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid.

Molecular Properties

Compound Name2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid
PubChem CID163851368
Molecular FormulaC19H24N2O4S2
Molecular Weight408.55 g/mol
Exact Mass408.12
IUPAC Name2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid
SMILESCCCC(NC(=O)CCN1C(=O)/C(=C\c2ccc(C)cc2)SC1S)C(=O)O
InChIInChI=1S/C19H24N2O4S2/c1-3-4-14(18(24)25)20-16(22)9-10-21-17(23)15(27-19(21)26)11-13-7-5-12(2)6-8-13/h5-8,11,14,19,26H,3-4,9-10H2,1-2H3,(H,20,22)(H,24,25)/b15-11+
InChIKeyOUPVSGNFWCJNQB-RVDMUPIBSA-N
XLogP2.88
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(5E)-5-benzylidene-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid
CID 163672700
(2S)-2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid
CID 7657519
7-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]heptanoic acid
CID 171478413
2-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid
CID 4763089
(2R)-2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid
CID 7730143
5-amino-2-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-5-oxopentanoic acid
CID 4763095
(2S)-2-[3-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid
CID 7657424
7-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]heptanoic acid
CID 171478348
(2R,3S)-3-methyl-2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid
CID 7730159
3-methyl-2-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid
CID 4763091
(2R)-2-[3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid
CID 40851455
(2R)-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]butanoic acid
CID 7657471

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid?
The IUPAC name of 2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid (CID 163851368) is 2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid.
What is the SMILES notation for 2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid?
The canonical SMILES for 2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid is CCCC(NC(=O)CCN1C(=O)/C(=C\c2ccc(C)cc2)SC1S)C(=O)O.
What is the InChIKey of 2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid?
The InChIKey is OUPVSGNFWCJNQB-RVDMUPIBSA-N. The full InChI is InChI=1S/C19H24N2O4S2/c1-3-4-14(18(24)25)20-16(22)9-10-21-17(23)15(27-19(21)26)11-13-7-5-12(2)6-8-13/h5-8,11,14,19,26H,3-4,9-10H2,1-2H3,(H,20,22)(H,24,25)/b15-11+.
What are the key properties of 2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid?
2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid has a molecular weight of 408.55 g/mol, XLogP of 2.88, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid is sourced from PubChem (CID 163851368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).