(2S)-3-hydroxy-2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

C12H10NO5S2- — CID 7656494

IUPAC(2S)-3-hydroxy-2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESCc1ccc(/C=C2/SC(=S)N([C@@H](CO)C(=O)[O-])C2=O)o1
InChIInChI=1S/C12H11NO5S2/c1-6-2-3-7(18-6)4-9-10(15)13(12(19)20-9)8(5-14)11(16)17/h2-4,8,14H,5H2,1H3,(H,16,17)/p-1/b9-4+/t8-/m0/s1
InChIKeyNBCCXIJGLPWTRH-DHFUWRPHSA-M
MW312.35 g/mol
LogP-0.10
Rot. Bonds4

About (2S)-3-hydroxy-2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

(2S)-3-hydroxy-2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (PubChem CID 7656494) has the molecular formula C12H10NO5S2- and a molecular weight of 312.35 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
PubChem CID7656494
Molecular FormulaC12H10NO5S2-
Molecular Weight312.35 g/mol
Exact Mass312.00
IUPAC Name(2S)-3-hydroxy-2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESCc1ccc(/C=C2/SC(=S)N([C@@H](CO)C(=O)[O-])C2=O)o1
InChIInChI=1S/C12H11NO5S2/c1-6-2-3-7(18-6)4-9-10(15)13(12(19)20-9)8(5-14)11(16)17/h2-4,8,14H,5H2,1H3,(H,16,17)/p-1/b9-4+/t8-/m0/s1
InChIKeyNBCCXIJGLPWTRH-DHFUWRPHSA-M
XLogP-0.10
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate
CID 7206510
(2R)-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypropanoate
CID 7656477
(2S)-2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 7344428
2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 6264784
(2R)-2-[(5E)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 7710975
(2S)-3-hydroxy-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 7656637
(2R)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypropanoate
CID 7656325
2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1365449
6-[5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 4118126
(5Z)-3-(4-hydroxyphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1366139
2-[4-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetate
CID 7172420
5-[(5-methylfuran-2-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6614782

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of (2S)-3-hydroxy-2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (CID 7656494) is (2S)-3-hydroxy-2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for (2S)-3-hydroxy-2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for (2S)-3-hydroxy-2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is Cc1ccc(/C=C2/SC(=S)N([C@@H](CO)C(=O)[O-])C2=O)o1.
What is the InChIKey of (2S)-3-hydroxy-2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is NBCCXIJGLPWTRH-DHFUWRPHSA-M. The full InChI is InChI=1S/C12H11NO5S2/c1-6-2-3-7(18-6)4-9-10(15)13(12(19)20-9)8(5-14)11(16)17/h2-4,8,14H,5H2,1H3,(H,16,17)/p-1/b9-4+/t8-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
(2S)-3-hydroxy-2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 312.35 g/mol, XLogP of -0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 7656494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).