(2S)-4-amino-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid

C13H13N3O4S2 — CID 7656667

IUPAC(2S)-4-amino-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid
SMILESCn1ccc(/C=C2/SC(=S)N([C@@H](CC(N)=O)C(=O)O)C2=O)c1
InChIInChI=1S/C13H13N3O4S2/c1-15-3-2-7(6-15)4-9-11(18)16(13(21)22-9)8(12(19)20)5-10(14)17/h2-4,6,8H,5H2,1H3,(H2,14,17)(H,19,20)/b9-4+/t8-/m0/s1
InChIKeyLQSIDSUNFXYUEU-DHFUWRPHSA-N
MW339.40 g/mol
LogP0.55
Rot. Bonds5

About (2S)-4-amino-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid

(2S)-4-amino-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid (PubChem CID 7656667) has the molecular formula C13H13N3O4S2 and a molecular weight of 339.40 g/mol. Its IUPAC name is (2S)-4-amino-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid
PubChem CID7656667
Molecular FormulaC13H13N3O4S2
Molecular Weight339.40 g/mol
Exact Mass339.03
IUPAC Name(2S)-4-amino-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid
SMILESCn1ccc(/C=C2/SC(=S)N([C@@H](CC(N)=O)C(=O)O)C2=O)c1
InChIInChI=1S/C13H13N3O4S2/c1-15-3-2-7(6-15)4-9-11(18)16(13(21)22-9)8(12(19)20)5-10(14)17/h2-4,6,8H,5H2,1H3,(H2,14,17)(H,19,20)/b9-4+/t8-/m0/s1
InChIKeyLQSIDSUNFXYUEU-DHFUWRPHSA-N
XLogP0.55
TPSA105.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-3-hydroxy-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 7656641
2-[5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 4762224
4-amino-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid
CID 18841550
4-amino-2-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid
CID 18841570
4-amino-2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid
CID 18841551
5-amino-2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-oxopentanoic acid
CID 18841601
(2S)-2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 7562703
11-[5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 4762221
(2S)-4-amino-2-[(5E)-5-[[3-methoxy-4-[(2R)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid
CID 98160188
2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 4971163
2-[5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 4763189
4-amino-2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid
CID 18841530

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid (CID 7656667) is (2S)-4-amino-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid is Cn1ccc(/C=C2/SC(=S)N([C@@H](CC(N)=O)C(=O)O)C2=O)c1.
What is the InChIKey of (2S)-4-amino-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid?
The InChIKey is LQSIDSUNFXYUEU-DHFUWRPHSA-N. The full InChI is InChI=1S/C13H13N3O4S2/c1-15-3-2-7(6-15)4-9-11(18)16(13(21)22-9)8(12(19)20)5-10(14)17/h2-4,6,8H,5H2,1H3,(H2,14,17)(H,19,20)/b9-4+/t8-/m0/s1.
What are the key properties of (2S)-4-amino-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid?
(2S)-4-amino-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid has a molecular weight of 339.40 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid is sourced from PubChem (CID 7656667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).