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

C17H18N2O4S2 — CID 7657471

IUPAC(2R)-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]butanoic acid
SMILESCC[C@@H](NC(=O)CN1C(=O)/C(=C\c2ccc(C)cc2)SC1=S)C(=O)O
InChIInChI=1S/C17H18N2O4S2/c1-3-12(16(22)23)18-14(20)9-19-15(21)13(25-17(19)24)8-11-6-4-10(2)5-7-11/h4-8,12H,3,9H2,1-2H3,(H,18,20)(H,22,23)/b13-8+/t12-/m1/s1
InChIKeyURUZCCYSVPXWGN-FMNNIJNLSA-N
MW378.48 g/mol
LogP2.18
Rot. Bonds6

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

(2R)-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]butanoic acid (PubChem CID 7657471) has the molecular formula C17H18N2O4S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is (2R)-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]butanoic acid
PubChem CID7657471
Molecular FormulaC17H18N2O4S2
Molecular Weight378.48 g/mol
Exact Mass378.07
IUPAC Name(2R)-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]butanoic acid
SMILESCC[C@@H](NC(=O)CN1C(=O)/C(=C\c2ccc(C)cc2)SC1=S)C(=O)O
InChIInChI=1S/C17H18N2O4S2/c1-3-12(16(22)23)18-14(20)9-19-15(21)13(25-17(19)24)8-11-6-4-10(2)5-7-11/h4-8,12H,3,9H2,1-2H3,(H,18,20)(H,22,23)/b13-8+/t12-/m1/s1
InChIKeyURUZCCYSVPXWGN-FMNNIJNLSA-N
XLogP2.18
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.18
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
(2R)-2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid
CID 7730143
2-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid
CID 4763089
(2S)-2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid
CID 7657519
(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]hexanoic acid
CID 7657373
(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
2-[[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]-4-methylpentanoic acid
CID 4763038
(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
5-amino-2-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-5-oxopentanoic acid
CID 4763095
(2R)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanoic acid
CID 40851386

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]butanoic acid?
The IUPAC name of (2R)-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]butanoic acid (CID 7657471) is (2R)-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]butanoic acid.
What is the SMILES notation for (2R)-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]butanoic acid?
The canonical SMILES for (2R)-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]butanoic acid is CC[C@@H](NC(=O)CN1C(=O)/C(=C\c2ccc(C)cc2)SC1=S)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]butanoic acid?
The InChIKey is URUZCCYSVPXWGN-FMNNIJNLSA-N. The full InChI is InChI=1S/C17H18N2O4S2/c1-3-12(16(22)23)18-14(20)9-19-15(21)13(25-17(19)24)8-11-6-4-10(2)5-7-11/h4-8,12H,3,9H2,1-2H3,(H,18,20)(H,22,23)/b13-8+/t12-/m1/s1.
What are the key properties of (2R)-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]butanoic acid?
(2R)-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]butanoic acid has a molecular weight of 378.48 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]butanoic acid is sourced from PubChem (CID 7657471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).