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

C20H18N2O6S2 — CID 41417462

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

(2R)-2-[(5Z)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid (PubChem CID 41417462) has the molecular formula C20H18N2O6S2 and a molecular weight of 446.51 g/mol. Its IUPAC name is (2R)-2-[(5Z)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(5Z)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
• PubChem CID: 41417462
• Molecular Formula: C20H18N2O6S2
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.06
• IUPAC Name: (2R)-2-[(5Z)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
• SMILES: CCC[C@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)SC1=S
• InChI: InChI=1S/C20H18N2O6S2/c1-3-4-14(19(24)25)21-18(23)17(30-20(21)29)10-13-7-8-16(28-13)12-6-5-11(2)15(9-12)22(26)27/h5-10,14H,3-4H2,1-2H3,(H,24,25)/b17-10-/t14-/m1/s1
• InChIKey: AJGWGQLFNQMHHF-AYCSXLNKSA-N
• XLogP: 4.62
• TPSA: 113.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5Z)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid?

The IUPAC name of (2R)-2-[(5Z)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid (CID 41417462) is (2R)-2-[(5Z)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid.

What is the SMILES notation for (2R)-2-[(5Z)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid?

The canonical SMILES for (2R)-2-[(5Z)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid is CCC[C@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)SC1=S.

What is the InChIKey of (2R)-2-[(5Z)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid?

The InChIKey is AJGWGQLFNQMHHF-AYCSXLNKSA-N. The full InChI is InChI=1S/C20H18N2O6S2/c1-3-4-14(19(24)25)21-18(23)17(30-20(21)29)10-13-7-8-16(28-13)12-6-5-11(2)15(9-12)22(26)27/h5-10,14H,3-4H2,1-2H3,(H,24,25)/b17-10-/t14-/m1/s1.

What are the key properties of (2R)-2-[(5Z)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid?

(2R)-2-[(5Z)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid has a molecular weight of 446.51 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(5Z)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid is sourced from PubChem (CID 41417462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).