(2R)-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioate

C13H9NO6S2-2 — CID 7206497

IUPAC(2R)-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioate
SMILESO=C([O-])CC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccco2)SC1=S
InChIInChI=1S/C13H11NO6S2/c15-10(16)4-3-8(12(18)19)14-11(17)9(22-13(14)21)6-7-2-1-5-20-7/h1-2,5-6,8H,3-4H2,(H,15,16)(H,18,19)/p-2/b9-6+/t8-/m1/s1
InChIKeyPYTVVQHHLPUAGB-GTUWVTDSSA-L
MW339.35 g/mol
LogP-0.87
Rot. Bonds6

About (2R)-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioate

(2R)-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioate (PubChem CID 7206497) has the molecular formula C13H9NO6S2-2 and a molecular weight of 339.35 g/mol. Its IUPAC name is (2R)-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioate.

Molecular Properties

Compound Name(2R)-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioate
PubChem CID7206497
Molecular FormulaC13H9NO6S2-2
Molecular Weight339.35 g/mol
Exact Mass338.99
IUPAC Name(2R)-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioate
SMILESO=C([O-])CC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccco2)SC1=S
InChIInChI=1S/C13H11NO6S2/c15-10(16)4-3-8(12(18)19)14-11(17)9(22-13(14)21)6-7-2-1-5-20-7/h1-2,5-6,8H,3-4H2,(H,15,16)(H,18,19)/p-2/b9-6+/t8-/m1/s1
InChIKeyPYTVVQHHLPUAGB-GTUWVTDSSA-L
XLogP-0.87
TPSA113.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 5-0.87
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypropanoate
CID 7656477
(2R)-2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate
CID 7206485
(2R)-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypropanoic acid
CID 7656478
2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 43826320
(2S)-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioate
CID 7092115
(2R)-2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioate
CID 2024728
(2R)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioate
CID 7206390
(2R)-2-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypropanoate
CID 7656566
(2S)-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
CID 7514088
3-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanedial
CID 89165672
2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1201117
3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]propanehydrazide
CID 4759896

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioate?
The IUPAC name of (2R)-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioate (CID 7206497) is (2R)-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioate.
What is the SMILES notation for (2R)-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioate?
The canonical SMILES for (2R)-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioate is O=C([O-])CC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccco2)SC1=S.
What is the InChIKey of (2R)-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioate?
The InChIKey is PYTVVQHHLPUAGB-GTUWVTDSSA-L. The full InChI is InChI=1S/C13H11NO6S2/c15-10(16)4-3-8(12(18)19)14-11(17)9(22-13(14)21)6-7-2-1-5-20-7/h1-2,5-6,8H,3-4H2,(H,15,16)(H,18,19)/p-2/b9-6+/t8-/m1/s1.
What are the key properties of (2R)-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioate?
(2R)-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioate has a molecular weight of 339.35 g/mol, XLogP of -0.87, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioate is sourced from PubChem (CID 7206497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).