(2R)-4-amino-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-4-oxobutanoate

C17H16N3O5S2- — CID 7657501

IUPAC(2R)-4-amino-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-4-oxobutanoate
SMILESCc1ccc(/C=C2/SC(=S)N(CC(=O)N[C@H](CC(N)=O)C(=O)[O-])C2=O)cc1
InChIInChI=1S/C17H17N3O5S2/c1-9-2-4-10(5-3-9)6-12-15(23)20(17(26)27-12)8-14(22)19-11(16(24)25)7-13(18)21/h2-6,11H,7-8H2,1H3,(H2,18,21)(H,19,22)(H,24,25)/p-1/b12-6+/t11-/m1/s1
InChIKeySMXKKFZPIDXMGG-GGQLTLKSSA-M
MW406.47 g/mol
LogP-0.69
Rot. Bonds7

About (2R)-4-amino-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-4-oxobutanoate

(2R)-4-amino-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-4-oxobutanoate (PubChem CID 7657501) has the molecular formula C17H16N3O5S2- and a molecular weight of 406.47 g/mol. Its IUPAC name is (2R)-4-amino-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-4-amino-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-4-oxobutanoate
PubChem CID7657501
Molecular FormulaC17H16N3O5S2-
Molecular Weight406.47 g/mol
Exact Mass406.05
IUPAC Name(2R)-4-amino-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-4-oxobutanoate
SMILESCc1ccc(/C=C2/SC(=S)N(CC(=O)N[C@H](CC(N)=O)C(=O)[O-])C2=O)cc1
InChIInChI=1S/C17H17N3O5S2/c1-9-2-4-10(5-3-9)6-12-15(23)20(17(26)27-12)8-14(22)19-11(16(24)25)7-13(18)21/h2-6,11H,7-8H2,1H3,(H2,18,21)(H,19,22)(H,24,25)/p-1/b12-6+/t11-/m1/s1
InChIKeySMXKKFZPIDXMGG-GGQLTLKSSA-M
XLogP-0.69
TPSA132.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]butanoic acid
CID 7657471
(2S,3S)-3-methyl-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoate
CID 7657488
(2S)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoate
CID 7657349
(2S)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-4-methylsulfanylbutanoate
CID 7657382
5-amino-2-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-5-oxopentanoic acid
CID 4763095
(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-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide
CID 4757635
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 1341383
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 1341384
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
(2R)-3-(1H-indol-3-yl)-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 40851424

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-4-oxobutanoate?
The IUPAC name of (2R)-4-amino-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-4-oxobutanoate (CID 7657501) is (2R)-4-amino-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-4-oxobutanoate.
What is the SMILES notation for (2R)-4-amino-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-4-oxobutanoate?
The canonical SMILES for (2R)-4-amino-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-4-oxobutanoate is Cc1ccc(/C=C2/SC(=S)N(CC(=O)N[C@H](CC(N)=O)C(=O)[O-])C2=O)cc1.
What is the InChIKey of (2R)-4-amino-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-4-oxobutanoate?
The InChIKey is SMXKKFZPIDXMGG-GGQLTLKSSA-M. The full InChI is InChI=1S/C17H17N3O5S2/c1-9-2-4-10(5-3-9)6-12-15(23)20(17(26)27-12)8-14(22)19-11(16(24)25)7-13(18)21/h2-6,11H,7-8H2,1H3,(H2,18,21)(H,19,22)(H,24,25)/p-1/b12-6+/t11-/m1/s1.
What are the key properties of (2R)-4-amino-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-4-oxobutanoate?
(2R)-4-amino-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-4-oxobutanoate has a molecular weight of 406.47 g/mol, XLogP of -0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-4-oxobutanoate is sourced from PubChem (CID 7657501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).