(5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one

C24H18Cl2N4O4S — CID 6512023

About (5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one

(5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one (PubChem CID 6512023) has the molecular formula C24H18Cl2N4O4S and a molecular weight of 529.41 g/mol. Its IUPAC name is (5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
• PubChem CID: 6512023
• Molecular Formula: C24H18Cl2N4O4S
• Molecular Weight: 529.41 g/mol
• Exact Mass: 528.04
• IUPAC Name: (5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
• SMILES: O=C1N=C(N2CCN(c3ccccc3[N+](=O)[O-])CC2)S/C1=C\c1ccc(-c2ccc(Cl)cc2Cl)o1
• InChI: InChI=1S/C24H18Cl2N4O4S/c25-15-5-7-17(18(26)13-15)21-8-6-16(34-21)14-22-23(31)27-24(35-22)29-11-9-28(10-12-29)19-3-1-2-4-20(19)30(32)33/h1-8,13-14H,9-12H2/b22-14-
• InChIKey: GGNSPHKVZLMLTO-HMAPJEAMSA-N
• XLogP: 5.95
• TPSA: 92.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.41
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', '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'}

Frequently Asked Questions

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

The IUPAC name of (5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one (CID 6512023) is (5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one.

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

The canonical SMILES for (5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one is O=C1N=C(N2CCN(c3ccccc3[N+](=O)[O-])CC2)S/C1=C\c1ccc(-c2ccc(Cl)cc2Cl)o1.

What is the InChIKey of (5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one?

The InChIKey is GGNSPHKVZLMLTO-HMAPJEAMSA-N. The full InChI is InChI=1S/C24H18Cl2N4O4S/c25-15-5-7-17(18(26)13-15)21-8-6-16(34-21)14-22-23(31)27-24(35-22)29-11-9-28(10-12-29)19-3-1-2-4-20(19)30(32)33/h1-8,13-14H,9-12H2/b22-14-.

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

(5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one has a molecular weight of 529.41 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 6512023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).