(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(5-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C24H22ClN5O5S — CID 66522234

About (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(5-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(5-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 66522234) has the molecular formula C24H22ClN5O5S and a molecular weight of 527.99 g/mol. Its IUPAC name is (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(5-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(5-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 66522234
• Molecular Formula: C24H22ClN5O5S
• Molecular Weight: 527.99 g/mol
• Exact Mass: 527.10
• IUPAC Name: (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(5-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2/C=C2/C(=O)NC(=S)N(c3cc(Cl)ccc3C)C2=O)CC1
• InChI: InChI=1S/C24H22ClN5O5S/c1-14-3-4-17(25)13-21(14)29-23(33)19(22(32)26-24(29)36)12-16-11-18(30(34)35)5-6-20(16)28-9-7-27(8-10-28)15(2)31/h3-6,11-13H,7-10H2,1-2H3,(H,26,32,36)/b19-12-
• InChIKey: WBCFKOXVQJFUOK-UNOMPAQXSA-N
• XLogP: 3.06
• TPSA: 116.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.99
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(5-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(5-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 66522234) is (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(5-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(5-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(5-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2/C=C2/C(=O)NC(=S)N(c3cc(Cl)ccc3C)C2=O)CC1.

What is the InChIKey of (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(5-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is WBCFKOXVQJFUOK-UNOMPAQXSA-N. The full InChI is InChI=1S/C24H22ClN5O5S/c1-14-3-4-17(25)13-21(14)29-23(33)19(22(32)26-24(29)36)12-16-11-18(30(34)35)5-6-20(16)28-9-7-27(8-10-28)15(2)31/h3-6,11-13H,7-10H2,1-2H3,(H,26,32,36)/b19-12-.

What are the key properties of (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(5-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(5-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 527.99 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(5-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 66522234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).