(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

C17H19NO4S3 — CID 135700621

IUPAC(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
SMILESCSCC[C@H](C(=O)O)N1C(=O)/C(=C/c2ccc([C@H]3C[C@@H]3C)o2)SC1=S
InChIInChI=1S/C17H19NO4S3/c1-9-7-11(9)13-4-3-10(22-13)8-14-15(19)18(17(23)25-14)12(16(20)21)5-6-24-2/h3-4,8-9,11-12H,5-7H2,1-2H3,(H,20,21)/b14-8-/t9-,11-,12+/m0/s1
InChIKeyJPYOVHCRBJVAHT-NEBCAGNOSA-N
MW397.54 g/mol
LogP3.81
Rot. Bonds7

About (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

(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 (PubChem CID 135700621) has the molecular formula C17H19NO4S3 and a molecular weight of 397.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135700621
Molecular FormulaC17H19NO4S3
Molecular Weight397.54 g/mol
Exact Mass397.05
IUPAC Name(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
SMILESCSCC[C@H](C(=O)O)N1C(=O)/C(=C/c2ccc([C@H]3C[C@@H]3C)o2)SC1=S
InChIInChI=1S/C17H19NO4S3/c1-9-7-11(9)13-4-3-10(22-13)8-14-15(19)18(17(23)25-14)12(16(20)21)5-6-24-2/h3-4,8-9,11-12H,5-7H2,1-2H3,(H,20,21)/b14-8-/t9-,11-,12+/m0/s1
InChIKeyJPYOVHCRBJVAHT-NEBCAGNOSA-N
XLogP3.81
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.81
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'}

Analyze (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 with MolForge

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Related Compounds

(2R)-2-[(5Z)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 41417510
(2S)-2-[(5E)-5-[[5-(3,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 40831780
(2S)-2-[(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 40856361
(2R)-2-[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 40831766
2-[5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 3427303
(2R)-2-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 7657613
(2S)-2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 41417571
(2R)-2-[(5Z)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 51984264
(2S)-4-methylsulfanyl-2-[(5E)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 9153538
(2R)-2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 40831746
(2S)-2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 7344428
(2S)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 9337660

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSCC[C@H](C(=O)O)N1C(=O)/C(=C/c2ccc([C@H]3C[C@@H]3C)o2)SC1=S.
What is the InChIKey of (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?
The InChIKey is JPYOVHCRBJVAHT-NEBCAGNOSA-N. The full InChI is InChI=1S/C17H19NO4S3/c1-9-7-11(9)13-4-3-10(22-13)8-14-15(19)18(17(23)25-14)12(16(20)21)5-6-24-2/h3-4,8-9,11-12H,5-7H2,1-2H3,(H,20,21)/b14-8-/t9-,11-,12+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 397.54 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135700621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).