(2S)-2-[3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-methylpentanoic acid

C20H24N2O5S2 — CID 40851457

IUPAC(2S)-2-[3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-methylpentanoic acid
SMILESCOc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@@H](CC(C)C)C(=O)O)C2=O)cc1
InChIInChI=1S/C20H24N2O5S2/c1-12(2)10-15(19(25)26)21-17(23)8-9-22-18(24)16(29-20(22)28)11-13-4-6-14(27-3)7-5-13/h4-7,11-12,15H,8-10H2,1-3H3,(H,21,23)(H,25,26)/b16-11+/t15-/m0/s1
InChIKeyKWUAPOAYFLVIKK-KFXIKWRMSA-N
MW436.56 g/mol
LogP2.90
Rot. Bonds9

About (2S)-2-[3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-methylpentanoic acid

(2S)-2-[3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-methylpentanoic acid (PubChem CID 40851457) has the molecular formula C20H24N2O5S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is (2S)-2-[3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-methylpentanoic acid
PubChem CID40851457
Molecular FormulaC20H24N2O5S2
Molecular Weight436.56 g/mol
Exact Mass436.11
IUPAC Name(2S)-2-[3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-methylpentanoic acid
SMILESCOc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@@H](CC(C)C)C(=O)O)C2=O)cc1
InChIInChI=1S/C20H24N2O5S2/c1-12(2)10-15(19(25)26)21-17(23)8-9-22-18(24)16(29-20(22)28)11-13-4-6-14(27-3)7-5-13/h4-7,11-12,15H,8-10H2,1-3H3,(H,21,23)(H,25,26)/b16-11+/t15-/m0/s1
InChIKeyKWUAPOAYFLVIKK-KFXIKWRMSA-N
XLogP2.90
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.90
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

(2S)-2-[3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid
CID 7657534
(2R)-2-[3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid
CID 40851455
(2R)-2-[3-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-methylpentanoic acid
CID 40851566
2-[3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid
CID 4763098
2-[3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid
CID 7657528
2-[[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]-4-methylpentanoic acid
CID 4763038
(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]pentanoic acid
CID 7657424
5-amino-2-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-5-oxopentanoic acid
CID 4763095
N-(4-methoxyphenyl)-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 1360433
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-methylpentanoic acid (CID 40851457) is (2S)-2-[3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-methylpentanoic acid is COc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@@H](CC(C)C)C(=O)O)C2=O)cc1.
What is the InChIKey of (2S)-2-[3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-methylpentanoic acid?
The InChIKey is KWUAPOAYFLVIKK-KFXIKWRMSA-N. The full InChI is InChI=1S/C20H24N2O5S2/c1-12(2)10-15(19(25)26)21-17(23)8-9-22-18(24)16(29-20(22)28)11-13-4-6-14(27-3)7-5-13/h4-7,11-12,15H,8-10H2,1-3H3,(H,21,23)(H,25,26)/b16-11+/t15-/m0/s1.
What are the key properties of (2S)-2-[3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-methylpentanoic acid?
(2S)-2-[3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-methylpentanoic acid has a molecular weight of 436.56 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 40851457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).