(5Z)-5-[[2-[4-[1-(furan-2-yl)ethenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(4-phenylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C42H38N10O5S2 — CID 123379145

About (5Z)-5-[[2-[4-[1-(furan-2-yl)ethenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(4-phenylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-[4-[1-(furan-2-yl)ethenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(4-phenylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 123379145) has the molecular formula C42H38N10O5S2 and a molecular weight of 826.97 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-[1-(furan-2-yl)ethenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(4-phenylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[4-[1-(furan-2-yl)ethenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(4-phenylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 123379145
• Molecular Formula: C42H38N10O5S2
• Molecular Weight: 826.97 g/mol
• Exact Mass: 826.25
• IUPAC Name: (5Z)-5-[[2-[4-[1-(furan-2-yl)ethenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(4-phenylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: C=C(c1ccco1)N1CCN(c2nccc(/C=C3\SC(=O)NC3=O)n2)CC1.O=C1NC(=O)/C(=C/c2ccnc(N3CCN(c4ccc(-c5ccccc5)cc4)CC3)n2)S1
• InChI: InChI=1S/C24H21N5O2S.C18H17N5O3S/c30-22-21(32-24(31)27-22)16-19-10-11-25-23(26-19)29-14-12-28(13-15-29)20-8-6-18(7-9-20)17-4-2-1-3-5-17;1-12(14-3-2-10-26-14)22-6-8-23(9-7-22)17-19-5-4-13(20-17)11-15-16(24)21-18(25)27-15/h1-11,16H,12-15H2,(H,27,30,31);2-5,10-11H,1,6-9H2,(H,21,24,25)/b21-16-;15-11-
• InChIKey: UPOMSJRUNKEKPE-XNSFFPTESA-N
• XLogP: 5.98
• TPSA: 170.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.97
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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-[1-(furan-2-yl)ethenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(4-phenylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[2-[4-[1-(furan-2-yl)ethenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(4-phenylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 123379145) is (5Z)-5-[[2-[4-[1-(furan-2-yl)ethenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(4-phenylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[2-[4-[1-(furan-2-yl)ethenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(4-phenylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[2-[4-[1-(furan-2-yl)ethenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(4-phenylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is C=C(c1ccco1)N1CCN(c2nccc(/C=C3\SC(=O)NC3=O)n2)CC1.O=C1NC(=O)/C(=C/c2ccnc(N3CCN(c4ccc(-c5ccccc5)cc4)CC3)n2)S1.

What is the InChIKey of (5Z)-5-[[2-[4-[1-(furan-2-yl)ethenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(4-phenylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is UPOMSJRUNKEKPE-XNSFFPTESA-N. The full InChI is InChI=1S/C24H21N5O2S.C18H17N5O3S/c30-22-21(32-24(31)27-22)16-19-10-11-25-23(26-19)29-14-12-28(13-15-29)20-8-6-18(7-9-20)17-4-2-1-3-5-17;1-12(14-3-2-10-26-14)22-6-8-23(9-7-22)17-19-5-4-13(20-17)11-15-16(24)21-18(25)27-15/h1-11,16H,12-15H2,(H,27,30,31);2-5,10-11H,1,6-9H2,(H,21,24,25)/b21-16-;15-11-.

What are the key properties of (5Z)-5-[[2-[4-[1-(furan-2-yl)ethenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(4-phenylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[2-[4-[1-(furan-2-yl)ethenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(4-phenylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 826.97 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[4-[1-(furan-2-yl)ethenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(4-phenylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123379145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).