5-[(4-chlorophenyl)methylidene]-3-[6-[4-[5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C30H28ClN5O5S3 — CID 4759689

About 5-[(4-chlorophenyl)methylidene]-3-[6-[4-[5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(4-chlorophenyl)methylidene]-3-[6-[4-[5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4759689) has the molecular formula C30H28ClN5O5S3 and a molecular weight of 670.24 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylidene]-3-[6-[4-[5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(4-chlorophenyl)methylidene]-3-[6-[4-[5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4759689
• Molecular Formula: C30H28ClN5O5S3
• Molecular Weight: 670.24 g/mol
• Exact Mass: 669.09
• IUPAC Name: 5-[(4-chlorophenyl)methylidene]-3-[6-[4-[5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1N=C(N2CCN(C(=O)CCCCCN3C(=O)C(=Cc4ccc(Cl)cc4)SC3=S)CC2)SC1=Cc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C30H28ClN5O5S3/c31-22-9-5-20(6-10-22)19-25-28(39)35(30(42)44-25)13-3-1-2-4-26(37)33-14-16-34(17-15-33)29-32-27(38)24(43-29)18-21-7-11-23(12-8-21)36(40)41/h5-12,18-19H,1-4,13-17H2
• InChIKey: ULTSLUXCNZPQFZ-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 116.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.24
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylidene]-3-[6-[4-[5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(4-chlorophenyl)methylidene]-3-[6-[4-[5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4759689) is 5-[(4-chlorophenyl)methylidene]-3-[6-[4-[5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[(4-chlorophenyl)methylidene]-3-[6-[4-[5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[(4-chlorophenyl)methylidene]-3-[6-[4-[5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1N=C(N2CCN(C(=O)CCCCCN3C(=O)C(=Cc4ccc(Cl)cc4)SC3=S)CC2)SC1=Cc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 5-[(4-chlorophenyl)methylidene]-3-[6-[4-[5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is ULTSLUXCNZPQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN5O5S3/c31-22-9-5-20(6-10-22)19-25-28(39)35(30(42)44-25)13-3-1-2-4-26(37)33-14-16-34(17-15-33)29-32-27(38)24(43-29)18-21-7-11-23(12-8-21)36(40)41/h5-12,18-19H,1-4,13-17H2.

What are the key properties of 5-[(4-chlorophenyl)methylidene]-3-[6-[4-[5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[(4-chlorophenyl)methylidene]-3-[6-[4-[5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 670.24 g/mol, XLogP of 5.82, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chlorophenyl)methylidene]-3-[6-[4-[5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4759689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).