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

C21H18N2O4S2 — CID 40851386

IUPAC(2R)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H18N2O4S2/c24-18(22-16(20(26)27)11-14-7-3-1-4-8-14)13-23-19(25)17(29-21(23)28)12-15-9-5-2-6-10-15/h1-10,12,16H,11,13H2,(H,22,24)(H,26,27)/b17-12-/t16-/m1/s1
InChIKeyVXRXBYJEWCWSOE-WISAJEAXSA-N
MW426.52 g/mol
LogP2.70
Rot. Bonds7

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

(2R)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 40851386) has the molecular formula C21H18N2O4S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is (2R)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanoic acid
PubChem CID40851386
Molecular FormulaC21H18N2O4S2
Molecular Weight426.52 g/mol
Exact Mass426.07
IUPAC Name(2R)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H18N2O4S2/c24-18(22-16(20(26)27)11-14-7-3-1-4-8-14)13-23-19(25)17(29-21(23)28)12-15-9-5-2-6-10-15/h1-10,12,16H,11,13H2,(H,22,24)(H,26,27)/b17-12-/t16-/m1/s1
InChIKeyVXRXBYJEWCWSOE-WISAJEAXSA-N
XLogP2.70
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.70
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'}

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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
2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoic acid
CID 6207420
2-[[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]-4-methylpentanoic acid
CID 4763038
2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 7708219
(2S)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid
CID 7657373
(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-methylsulfanylbutanoic acid
CID 4763043
2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 6388437
(2S)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoate
CID 7657349
(2R)-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]butanoic acid
CID 7657471
2-[3-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-phenylpropanoic acid
CID 6207539
(2S)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-4-methylsulfanylbutanoate
CID 7657382

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanoic acid (CID 40851386) is (2R)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanoic acid is O=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)N[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is VXRXBYJEWCWSOE-WISAJEAXSA-N. The full InChI is InChI=1S/C21H18N2O4S2/c24-18(22-16(20(26)27)11-14-7-3-1-4-8-14)13-23-19(25)17(29-21(23)28)12-15-9-5-2-6-10-15/h1-10,12,16H,11,13H2,(H,22,24)(H,26,27)/b17-12-/t16-/m1/s1.
What are the key properties of (2R)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanoic acid?
(2R)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 426.52 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 40851386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).