(4E)-2-[(4-chlorophenyl)methylsulfanyl]-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one

C21H13ClN2O4S2 — CID 2191832

About (4E)-2-[(4-chlorophenyl)methylsulfanyl]-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one

(4E)-2-[(4-chlorophenyl)methylsulfanyl]-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one (PubChem CID 2191832) has the molecular formula C21H13ClN2O4S2 and a molecular weight of 456.93 g/mol. Its IUPAC name is (4E)-2-[(4-chlorophenyl)methylsulfanyl]-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one.

Molecular Properties

• Compound Name: (4E)-2-[(4-chlorophenyl)methylsulfanyl]-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one
• PubChem CID: 2191832
• Molecular Formula: C21H13ClN2O4S2
• Molecular Weight: 456.93 g/mol
• Exact Mass: 456.00
• IUPAC Name: (4E)-2-[(4-chlorophenyl)methylsulfanyl]-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one
• SMILES: O=C1SC(SCc2ccc(Cl)cc2)=N/C1=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1
• InChI: InChI=1S/C21H13ClN2O4S2/c22-14-7-5-13(6-8-14)12-29-21-23-17(20(25)30-21)11-15-9-10-19(28-15)16-3-1-2-4-18(16)24(26)27/h1-11H,12H2/b17-11+
• InChIKey: YVKVUAZBSBRIOK-GZTJUZNOSA-N
• XLogP: 6.41
• TPSA: 85.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.93
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-2-[(4-chlorophenyl)methylsulfanyl]-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one?

The IUPAC name of (4E)-2-[(4-chlorophenyl)methylsulfanyl]-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one (CID 2191832) is (4E)-2-[(4-chlorophenyl)methylsulfanyl]-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one.

What is the SMILES notation for (4E)-2-[(4-chlorophenyl)methylsulfanyl]-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one?

The canonical SMILES for (4E)-2-[(4-chlorophenyl)methylsulfanyl]-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one is O=C1SC(SCc2ccc(Cl)cc2)=N/C1=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1.

What is the InChIKey of (4E)-2-[(4-chlorophenyl)methylsulfanyl]-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one?

The InChIKey is YVKVUAZBSBRIOK-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H13ClN2O4S2/c22-14-7-5-13(6-8-14)12-29-21-23-17(20(25)30-21)11-15-9-10-19(28-15)16-3-1-2-4-18(16)24(26)27/h1-11H,12H2/b17-11+.

What are the key properties of (4E)-2-[(4-chlorophenyl)methylsulfanyl]-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one?

(4E)-2-[(4-chlorophenyl)methylsulfanyl]-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one has a molecular weight of 456.93 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-2-[(4-chlorophenyl)methylsulfanyl]-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one is sourced from PubChem (CID 2191832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).