2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoic acid

C17H18N2O4S2 — CID 6207420

IUPAC2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoic acid
SMILESCCCC(NC(=O)CN1C(=O)/C(=C/c2ccccc2)SC1=S)C(=O)O
InChIInChI=1S/C17H18N2O4S2/c1-2-6-12(16(22)23)18-14(20)10-19-15(21)13(25-17(19)24)9-11-7-4-3-5-8-11/h3-5,7-9,12H,2,6,10H2,1H3,(H,18,20)(H,22,23)/b13-9-
InChIKeyPFXIIGIUEHKVLN-LCYFTJDESA-N
MW378.48 g/mol
LogP2.26
Rot. Bonds7

About 2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoic acid

2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoic acid (PubChem CID 6207420) has the molecular formula C17H18N2O4S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoic acid
PubChem CID6207420
Molecular FormulaC17H18N2O4S2
Molecular Weight378.48 g/mol
Exact Mass378.07
IUPAC Name2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoic acid
SMILESCCCC(NC(=O)CN1C(=O)/C(=C/c2ccccc2)SC1=S)C(=O)O
InChIInChI=1S/C17H18N2O4S2/c1-2-6-12(16(22)23)18-14(20)10-19-15(21)13(25-17(19)24)9-11-7-4-3-5-8-11/h3-5,7-9,12H,2,6,10H2,1H3,(H,18,20)(H,22,23)/b13-9-
InChIKeyPFXIIGIUEHKVLN-LCYFTJDESA-N
XLogP2.26
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoic acid with MolForge

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Related Compounds

(2R)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoic acid
CID 7657353
(2S)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid
CID 7657373
(2S)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoate
CID 7657349
(2S)-2-[3-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid
CID 7657424
2-[[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 4763043
(2S)-5-amino-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-5-oxopentanoic acid
CID 7657389
2-[[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]-4-methylpentanoic acid
CID 4763038
(2R)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanoic acid
CID 40851386
2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 6388437
(2R)-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]butanoic acid
CID 7657471
(2S)-2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid
CID 7657519
(2S)-2-[3-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-methylsulfanylbutanoic acid
CID 40851397

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoic acid?
The IUPAC name of 2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoic acid (CID 6207420) is 2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoic acid.
What is the SMILES notation for 2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoic acid?
The canonical SMILES for 2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoic acid is CCCC(NC(=O)CN1C(=O)/C(=C/c2ccccc2)SC1=S)C(=O)O.
What is the InChIKey of 2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoic acid?
The InChIKey is PFXIIGIUEHKVLN-LCYFTJDESA-N. The full InChI is InChI=1S/C17H18N2O4S2/c1-2-6-12(16(22)23)18-14(20)10-19-15(21)13(25-17(19)24)9-11-7-4-3-5-8-11/h3-5,7-9,12H,2,6,10H2,1H3,(H,18,20)(H,22,23)/b13-9-.
What are the key properties of 2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoic acid?
2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoic acid has a molecular weight of 378.48 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoic acid is sourced from PubChem (CID 6207420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).