(5Z)-5-[[2-[4-(benzenesulfonyl)piperazin-1-yl]-6-phenylmethoxypyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C25H23N5O5S2 — CID 118339268

About (5Z)-5-[[2-[4-(benzenesulfonyl)piperazin-1-yl]-6-phenylmethoxypyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-[4-(benzenesulfonyl)piperazin-1-yl]-6-phenylmethoxypyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 118339268) has the molecular formula C25H23N5O5S2 and a molecular weight of 537.62 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-(benzenesulfonyl)piperazin-1-yl]-6-phenylmethoxypyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[4-(benzenesulfonyl)piperazin-1-yl]-6-phenylmethoxypyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 118339268
• Molecular Formula: C25H23N5O5S2
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.11
• IUPAC Name: (5Z)-5-[[2-[4-(benzenesulfonyl)piperazin-1-yl]-6-phenylmethoxypyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1NC(=O)/C(=C/c2cc(OCc3ccccc3)nc(N3CCN(S(=O)(=O)c4ccccc4)CC3)n2)S1
• InChI: InChI=1S/C25H23N5O5S2/c31-23-21(36-25(32)28-23)15-19-16-22(35-17-18-7-3-1-4-8-18)27-24(26-19)29-11-13-30(14-12-29)37(33,34)20-9-5-2-6-10-20/h1-10,15-16H,11-14,17H2,(H,28,31,32)/b21-15-
• InChIKey: KDENUGUKAWJETN-QNGOZBTKSA-N
• XLogP: 2.89
• TPSA: 121.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[4-(benzenesulfonyl)piperazin-1-yl]-6-phenylmethoxypyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[2-[4-(benzenesulfonyl)piperazin-1-yl]-6-phenylmethoxypyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 118339268) is (5Z)-5-[[2-[4-(benzenesulfonyl)piperazin-1-yl]-6-phenylmethoxypyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[2-[4-(benzenesulfonyl)piperazin-1-yl]-6-phenylmethoxypyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[2-[4-(benzenesulfonyl)piperazin-1-yl]-6-phenylmethoxypyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2cc(OCc3ccccc3)nc(N3CCN(S(=O)(=O)c4ccccc4)CC3)n2)S1.

What is the InChIKey of (5Z)-5-[[2-[4-(benzenesulfonyl)piperazin-1-yl]-6-phenylmethoxypyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is KDENUGUKAWJETN-QNGOZBTKSA-N. The full InChI is InChI=1S/C25H23N5O5S2/c31-23-21(36-25(32)28-23)15-19-16-22(35-17-18-7-3-1-4-8-18)27-24(26-19)29-11-13-30(14-12-29)37(33,34)20-9-5-2-6-10-20/h1-10,15-16H,11-14,17H2,(H,28,31,32)/b21-15-.

What are the key properties of (5Z)-5-[[2-[4-(benzenesulfonyl)piperazin-1-yl]-6-phenylmethoxypyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[2-[4-(benzenesulfonyl)piperazin-1-yl]-6-phenylmethoxypyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 537.62 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[4-(benzenesulfonyl)piperazin-1-yl]-6-phenylmethoxypyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 118339268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).