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

C19H21N2O4S2- — CID 7657488

IUPAC(2S,3S)-3-methyl-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)CN1C(=O)/C(=C\c2ccc(C)cc2)SC1=S)C(=O)[O-]
InChIInChI=1S/C19H22N2O4S2/c1-4-12(3)16(18(24)25)20-15(22)10-21-17(23)14(27-19(21)26)9-13-7-5-11(2)6-8-13/h5-9,12,16H,4,10H2,1-3H3,(H,20,22)(H,24,25)/p-1/b14-9+/t12-,16-/m0/s1
InChIKeyUWBNFHKZXMTDRN-BMKJPTANSA-M
MW405.52 g/mol
LogP1.48
Rot. Bonds7

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

(2S,3S)-3-methyl-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoate (PubChem CID 7657488) has the molecular formula C19H21N2O4S2- and a molecular weight of 405.52 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoate.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoate
PubChem CID7657488
Molecular FormulaC19H21N2O4S2-
Molecular Weight405.52 g/mol
Exact Mass405.09
IUPAC Name(2S,3S)-3-methyl-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)CN1C(=O)/C(=C\c2ccc(C)cc2)SC1=S)C(=O)[O-]
InChIInChI=1S/C19H22N2O4S2/c1-4-12(3)16(18(24)25)20-15(22)10-21-17(23)14(27-19(21)26)9-13-7-5-11(2)6-8-13/h5-9,12,16H,4,10H2,1-3H3,(H,20,22)(H,24,25)/p-1/b14-9+/t12-,16-/m0/s1
InChIKeyUWBNFHKZXMTDRN-BMKJPTANSA-M
XLogP1.48
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 51.48
H-Bond Donors ≤ 51
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)-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]butanoic acid
CID 7657471
3-methyl-2-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid
CID 4763091
(2R,3S)-3-methyl-2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid
CID 7730159
(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
(2S)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoate
CID 7657349
2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide
CID 4757635
2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 6388437
propyl 2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 4671110
2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide
CID 4756788
2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetate
CID 7657503
2-[[2-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 6385963
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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoate?
The IUPAC name of (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) is (2S,3S)-3-methyl-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoate.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoate?
The canonical SMILES for (2S,3S)-3-methyl-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoate is CC[C@H](C)[C@H](NC(=O)CN1C(=O)/C(=C\c2ccc(C)cc2)SC1=S)C(=O)[O-].
What is the InChIKey of (2S,3S)-3-methyl-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoate?
The InChIKey is UWBNFHKZXMTDRN-BMKJPTANSA-M. The full InChI is InChI=1S/C19H22N2O4S2/c1-4-12(3)16(18(24)25)20-15(22)10-21-17(23)14(27-19(21)26)9-13-7-5-11(2)6-8-13/h5-9,12,16H,4,10H2,1-3H3,(H,20,22)(H,24,25)/p-1/b14-9+/t12-,16-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoate?
(2S,3S)-3-methyl-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoate has a molecular weight of 405.52 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoate is sourced from PubChem (CID 7657488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).