2-[(5Z)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C17H12N2O6S2 — CID 6313004

IUPAC2-[(5Z)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)o1
InChIInChI=1S/C17H12N2O6S2/c1-9-2-3-10(19(23)24)6-12(9)13-5-4-11(25-13)7-14-16(22)18(8-15(20)21)17(26)27-14/h2-7H,8H2,1H3,(H,20,21)/b14-7-
InChIKeyRBKCMXDWJJVXHQ-AUWJEWJLSA-N
MW404.43 g/mol
LogP3.45
Rot. Bonds5

About 2-[(5Z)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 6313004) has the molecular formula C17H12N2O6S2 and a molecular weight of 404.43 g/mol. Its IUPAC name is 2-[(5Z)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID6313004
Molecular FormulaC17H12N2O6S2
Molecular Weight404.43 g/mol
Exact Mass404.01
IUPAC Name2-[(5Z)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)o1
InChIInChI=1S/C17H12N2O6S2/c1-9-2-3-10(19(23)24)6-12(9)13-5-4-11(25-13)7-14-16(22)18(8-15(20)21)17(26)27-14/h2-7H,8H2,1H3,(H,20,21)/b14-7-
InChIKeyRBKCMXDWJJVXHQ-AUWJEWJLSA-N
XLogP3.45
TPSA113.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.45
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': '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

5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3099568
2-[(5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205383
2-[(5Z)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205384
2-[(5Z)-5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2262924
2-[(5E)-5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2262922
2-[(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126130603
2-[(5E)-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 18774199
2-[(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126147586
2-[(5Z)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 23474847
N-(2-chlorophenyl)-2-[(5E)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126239729
3-ethyl-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1326136
(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2204007

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 6313004) is 2-[(5Z)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)o1.
What is the InChIKey of 2-[(5Z)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is RBKCMXDWJJVXHQ-AUWJEWJLSA-N. The full InChI is InChI=1S/C17H12N2O6S2/c1-9-2-3-10(19(23)24)6-12(9)13-5-4-11(25-13)7-14-16(22)18(8-15(20)21)17(26)27-14/h2-7H,8H2,1H3,(H,20,21)/b14-7-.
What are the key properties of 2-[(5Z)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 404.43 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 6313004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).