(5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-1,4-diazepan-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-methylphenyl)-phenylmethyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-naphthalen-1-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(3-phenylphenyl)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

C133H122F2N32O13S6 — CID 158961427

About (5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-1,4-diazepan-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-methylphenyl)-phenylmethyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-naphthalen-1-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(3-phenylphenyl)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-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-1,4-diazepan-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-methylphenyl)-phenylmethyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-naphthalen-1-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(3-phenylphenyl)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 158961427) has the molecular formula C133H122F2N32O13S6 and a molecular weight of 2607.05 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-1,4-diazepan-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-methylphenyl)-phenylmethyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-naphthalen-1-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(3-phenylphenyl)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-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-1,4-diazepan-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-methylphenyl)-phenylmethyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-naphthalen-1-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(3-phenylphenyl)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: 158961427
• Molecular Formula: C133H122F2N32O13S6
• Molecular Weight: 2607.05 g/mol
• Exact Mass: 2604.82
• IUPAC Name: (5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-1,4-diazepan-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-methylphenyl)-phenylmethyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-naphthalen-1-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(3-phenylphenyl)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.CC(F)(F)c1ccnc(N2CCCN(c3nccc(/C=C4\SC(=O)NC4=O)n3)CC2)n1.Cc1ccc(C(c2ccccc2)N2CCN(c3nccc(/C=C4\SC(=O)NC4=O)n3)CC2)cc1.O=C1NC(=O)/C(=C/c2ccnc(N3CCN(c4ccc(-c5ccccc5)cc4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(N3CCN(c4cccc(-c5ccccc5)c4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(N3CCN(c4cccc5ccccc45)CC3)n2)S1
• InChI: InChI=1S/C26H25N5O2S.2C24H21N5O2S.C22H19N5O2S.C19H19F2N7O2S.C18H17N5O3S/c1-18-7-9-20(10-8-18)23(19-5-3-2-4-6-19)30-13-15-31(16-14-30)25-27-12-11-21(28-25)17-22-24(32)29-26(33)34-22;30-22-21(32-24(31)27-22)16-19-9-10-25-23(26-19)29-13-11-28(12-14-29)20-8-4-7-18(15-20)17-5-2-1-3-6-17;30-22-21(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;28-20-19(30-22(29)25-20)14-16-8-9-23-21(24-16)27-12-10-26(11-13-27)18-7-3-5-15-4-1-2-6-17(15)18;1-19(20,21)14-4-6-23-17(25-14)28-8-2-7-27(9-10-28)16-22-5-3-12(24-16)11-13-15(29)26-18(30)31-13;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/h2-12,17,23H,13-16H2,1H3,(H,29,32,33);1-10,15-16H,11-14H2,(H,27,30,31);1-11,16H,12-15H2,(H,27,30,31);1-9,14H,10-13H2,(H,25,28,29);3-6,11H,2,7-10H2,1H3,(H,26,29,30);2-5,10-11H,1,6-9H2,(H,21,24,25)/b22-17-;2*21-16-;19-14-;13-11-;15-11-
• InChIKey: JMRDESKNRXKNCM-YOOFEXABSA-N
• XLogP: 19.49
• TPSA: 509.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 45
• Rotatable Bonds: 24
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2607.05
LogP ≤ 5	19.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	45

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-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-1,4-diazepan-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-methylphenyl)-phenylmethyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-naphthalen-1-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(3-phenylphenyl)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-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-1,4-diazepan-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-methylphenyl)-phenylmethyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-naphthalen-1-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(3-phenylphenyl)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 158961427) is (5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-1,4-diazepan-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-methylphenyl)-phenylmethyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-naphthalen-1-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(3-phenylphenyl)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-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-1,4-diazepan-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-methylphenyl)-phenylmethyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-naphthalen-1-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(3-phenylphenyl)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-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-1,4-diazepan-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-methylphenyl)-phenylmethyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-naphthalen-1-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(3-phenylphenyl)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.CC(F)(F)c1ccnc(N2CCCN(c3nccc(/C=C4\SC(=O)NC4=O)n3)CC2)n1.Cc1ccc(C(c2ccccc2)N2CCN(c3nccc(/C=C4\SC(=O)NC4=O)n3)CC2)cc1.O=C1NC(=O)/C(=C/c2ccnc(N3CCN(c4ccc(-c5ccccc5)cc4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(N3CCN(c4cccc(-c5ccccc5)c4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(N3CCN(c4cccc5ccccc45)CC3)n2)S1.

What is the InChIKey of (5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-1,4-diazepan-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-methylphenyl)-phenylmethyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-naphthalen-1-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(3-phenylphenyl)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 JMRDESKNRXKNCM-YOOFEXABSA-N. The full InChI is InChI=1S/C26H25N5O2S.2C24H21N5O2S.C22H19N5O2S.C19H19F2N7O2S.C18H17N5O3S/c1-18-7-9-20(10-8-18)23(19-5-3-2-4-6-19)30-13-15-31(16-14-30)25-27-12-11-21(28-25)17-22-24(32)29-26(33)34-22;30-22-21(32-24(31)27-22)16-19-9-10-25-23(26-19)29-13-11-28(12-14-29)20-8-4-7-18(15-20)17-5-2-1-3-6-17;30-22-21(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;28-20-19(30-22(29)25-20)14-16-8-9-23-21(24-16)27-12-10-26(11-13-27)18-7-3-5-15-4-1-2-6-17(15)18;1-19(20,21)14-4-6-23-17(25-14)28-8-2-7-27(9-10-28)16-22-5-3-12(24-16)11-13-15(29)26-18(30)31-13;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/h2-12,17,23H,13-16H2,1H3,(H,29,32,33);1-10,15-16H,11-14H2,(H,27,30,31);1-11,16H,12-15H2,(H,27,30,31);1-9,14H,10-13H2,(H,25,28,29);3-6,11H,2,7-10H2,1H3,(H,26,29,30);2-5,10-11H,1,6-9H2,(H,21,24,25)/b22-17-;2*21-16-;19-14-;13-11-;15-11-.

What are the key properties of (5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-1,4-diazepan-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-methylphenyl)-phenylmethyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-naphthalen-1-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(3-phenylphenyl)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-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-1,4-diazepan-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-methylphenyl)-phenylmethyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-naphthalen-1-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(3-phenylphenyl)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 2607.05 g/mol, XLogP of 19.49, 24 rotatable bonds, 6 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-1,4-diazepan-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-methylphenyl)-phenylmethyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-naphthalen-1-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(3-phenylphenyl)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 158961427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).