(2S)-4-methylsulfanyl-2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate

C15H13N2O5S3- — CID 9337551

IUPAC(2S)-4-methylsulfanyl-2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
SMILESCSCC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)SC1=S
InChIInChI=1S/C15H14N2O5S3/c1-24-7-6-11(14(19)20)16-13(18)12(25-15(16)23)8-9-2-4-10(5-3-9)17(21)22/h2-5,8,11H,6-7H2,1H3,(H,19,20)/p-1/b12-8+/t11-/m0/s1
InChIKeyGXWWBUAHSNLVIO-SERMCNLOSA-M
MW397.48 g/mol
LogP1.67
Rot. Bonds7

About (2S)-4-methylsulfanyl-2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate

(2S)-4-methylsulfanyl-2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (PubChem CID 9337551) has the molecular formula C15H13N2O5S3- and a molecular weight of 397.48 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
PubChem CID9337551
Molecular FormulaC15H13N2O5S3-
Molecular Weight397.48 g/mol
Exact Mass397.00
IUPAC Name(2S)-4-methylsulfanyl-2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
SMILESCSCC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)SC1=S
InChIInChI=1S/C15H14N2O5S3/c1-24-7-6-11(14(19)20)16-13(18)12(25-15(16)23)8-9-2-4-10(5-3-9)17(21)22/h2-5,8,11H,6-7H2,1H3,(H,19,20)/p-1/b12-8+/t11-/m0/s1
InChIKeyGXWWBUAHSNLVIO-SERMCNLOSA-M
XLogP1.67
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate
CID 9153561
(2R)-2-[(5E)-5-[(4-methyl-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 9337744
(2R)-2-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 7657613
(2S)-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioate
CID 7092115
(2R)-4-methylsulfanyl-2-[(5E)-5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 9337585
2-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 5344144
3-methyl-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 5340414
(2S)-3-methyl-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 2248388
2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 6004342
(2R)-4-methylsulfanyl-2-[(5E)-4-oxo-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 9153742
(2S)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 9337660
(2S)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate
CID 9337608

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
The IUPAC name of (2S)-4-methylsulfanyl-2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (CID 9337551) is (2S)-4-methylsulfanyl-2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is CSCC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)SC1=S.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
The InChIKey is GXWWBUAHSNLVIO-SERMCNLOSA-M. The full InChI is InChI=1S/C15H14N2O5S3/c1-24-7-6-11(14(19)20)16-13(18)12(25-15(16)23)8-9-2-4-10(5-3-9)17(21)22/h2-5,8,11H,6-7H2,1H3,(H,19,20)/p-1/b12-8+/t11-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
(2S)-4-methylsulfanyl-2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate has a molecular weight of 397.48 g/mol, XLogP of 1.67, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is sourced from PubChem (CID 9337551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).