(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

C20H18N2O6S3 — CID 41417571

IUPAC(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
SMILESCSCC[C@@H](C(=O)O)N1C(=O)/C(=C\c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)SC1=S
InChIInChI=1S/C20H18N2O6S3/c1-11-3-5-13(15(9-11)22(26)27)16-6-4-12(28-16)10-17-18(23)21(20(29)31-17)14(19(24)25)7-8-30-2/h3-6,9-10,14H,7-8H2,1-2H3,(H,24,25)/b17-10+/t14-/m0/s1
InChIKeyKLESTBLDEYRJTJ-FBJMNJBLSA-N
MW478.57 g/mol
LogP4.57
Rot. Bonds8

About (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

(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 (PubChem CID 41417571) has the molecular formula C20H18N2O6S3 and a molecular weight of 478.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID41417571
Molecular FormulaC20H18N2O6S3
Molecular Weight478.57 g/mol
Exact Mass478.03
IUPAC Name(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
SMILESCSCC[C@@H](C(=O)O)N1C(=O)/C(=C\c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)SC1=S
InChIInChI=1S/C20H18N2O6S3/c1-11-3-5-13(15(9-11)22(26)27)16-6-4-12(28-16)10-17-18(23)21(20(29)31-17)14(19(24)25)7-8-30-2/h3-6,9-10,14H,7-8H2,1-2H3,(H,24,25)/b17-10+/t14-/m0/s1
InChIKeyKLESTBLDEYRJTJ-FBJMNJBLSA-N
XLogP4.57
TPSA113.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.57
H-Bond Donors ≤ 51
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

2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 18775510
(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
(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
(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-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 92519595
4-methyl-2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 6136445
(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
(2R)-2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 40831823
2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 6131479
2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
CID 18532405
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSCC[C@@H](C(=O)O)N1C(=O)/C(=C\c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)SC1=S.
What is the InChIKey of (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?
The InChIKey is KLESTBLDEYRJTJ-FBJMNJBLSA-N. The full InChI is InChI=1S/C20H18N2O6S3/c1-11-3-5-13(15(9-11)22(26)27)16-6-4-12(28-16)10-17-18(23)21(20(29)31-17)14(19(24)25)7-8-30-2/h3-6,9-10,14H,7-8H2,1-2H3,(H,24,25)/b17-10+/t14-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 478.57 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 41417571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).