5-[(5Z)-5-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate

C17H18NO4S2- — CID 9247391

IUPAC5-[(5Z)-5-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate
SMILESC[C@@H]1C[C@H]1c1ccc(/C=C2\SC(=S)N(CCCCC(=O)[O-])C2=O)o1
InChIInChI=1S/C17H19NO4S2/c1-10-8-12(10)13-6-5-11(22-13)9-14-16(21)18(17(23)24-14)7-3-2-4-15(19)20/h5-6,9-10,12H,2-4,7-8H2,1H3,(H,19,20)/p-1/b14-9-/t10-,12-/m1/s1
InChIKeyZWXPKQWAHZGMJI-JLYGRIHLSA-M
MW364.47 g/mol
LogP2.52
Rot. Bonds7

About 5-[(5Z)-5-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate

5-[(5Z)-5-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate (PubChem CID 9247391) has the molecular formula C17H18NO4S2- and a molecular weight of 364.47 g/mol. Its IUPAC name is 5-[(5Z)-5-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate.

Molecular Properties

Compound Name5-[(5Z)-5-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate
PubChem CID9247391
Molecular FormulaC17H18NO4S2-
Molecular Weight364.47 g/mol
Exact Mass364.07
IUPAC Name5-[(5Z)-5-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate
SMILESC[C@@H]1C[C@H]1c1ccc(/C=C2\SC(=S)N(CCCCC(=O)[O-])C2=O)o1
InChIInChI=1S/C17H19NO4S2/c1-10-8-12(10)13-6-5-11(22-13)9-14-16(21)18(17(23)24-14)7-3-2-4-15(19)20/h5-6,9-10,12H,2-4,7-8H2,1H3,(H,19,20)/p-1/b14-9-/t10-,12-/m1/s1
InChIKeyZWXPKQWAHZGMJI-JLYGRIHLSA-M
XLogP2.52
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[(5Z)-5-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate with MolForge

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Related Compounds

6-[5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 4118126
(5Z)-5-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 9247270
4-[(5Z)-5-[[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 9247409
6-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 4246965
(2R)-2-[(5Z)-5-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 135700621
3-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 7045598
6-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 5142181
4-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 7656580
6-[(5E)-4-oxo-5-[(4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 7912342
4-[5-[(5-chlorofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654924
6-[(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 2648196
6-[(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 2648194

Frequently Asked Questions

What is the IUPAC name of 5-[(5Z)-5-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate?
The IUPAC name of 5-[(5Z)-5-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate (CID 9247391) is 5-[(5Z)-5-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate.
What is the SMILES notation for 5-[(5Z)-5-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate?
The canonical SMILES for 5-[(5Z)-5-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate is C[C@@H]1C[C@H]1c1ccc(/C=C2\SC(=S)N(CCCCC(=O)[O-])C2=O)o1.
What is the InChIKey of 5-[(5Z)-5-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate?
The InChIKey is ZWXPKQWAHZGMJI-JLYGRIHLSA-M. The full InChI is InChI=1S/C17H19NO4S2/c1-10-8-12(10)13-6-5-11(22-13)9-14-16(21)18(17(23)24-14)7-3-2-4-15(19)20/h5-6,9-10,12H,2-4,7-8H2,1H3,(H,19,20)/p-1/b14-9-/t10-,12-/m1/s1.
What are the key properties of 5-[(5Z)-5-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate?
5-[(5Z)-5-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate has a molecular weight of 364.47 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5Z)-5-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate is sourced from PubChem (CID 9247391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).