2-[(5Z)-5-[1-(2-cyclohexylethyl)-2-oxo-5-phenylindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[5-(2-cyclohexylethynyl)-1-(cyclohexylmethyl)-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-(cyclohexylmethyl)-5-naphthalen-2-yl-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-(cyclohexylmethyl)-2-oxo-5-(2-phenylethynyl)indol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

C113H106N8O20S4 — CID 158116400

About 2-[(5Z)-5-[1-(2-cyclohexylethyl)-2-oxo-5-phenylindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[5-(2-cyclohexylethynyl)-1-(cyclohexylmethyl)-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-(cyclohexylmethyl)-5-naphthalen-2-yl-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-(cyclohexylmethyl)-2-oxo-5-(2-phenylethynyl)indol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[1-(2-cyclohexylethyl)-2-oxo-5-phenylindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[5-(2-cyclohexylethynyl)-1-(cyclohexylmethyl)-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-(cyclohexylmethyl)-5-naphthalen-2-yl-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-(cyclohexylmethyl)-2-oxo-5-(2-phenylethynyl)indol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 158116400) has the molecular formula C113H106N8O20S4 and a molecular weight of 2024.39 g/mol. Its IUPAC name is 2-[(5Z)-5-[1-(2-cyclohexylethyl)-2-oxo-5-phenylindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[5-(2-cyclohexylethynyl)-1-(cyclohexylmethyl)-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-(cyclohexylmethyl)-5-naphthalen-2-yl-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-(cyclohexylmethyl)-2-oxo-5-(2-phenylethynyl)indol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[1-(2-cyclohexylethyl)-2-oxo-5-phenylindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[5-(2-cyclohexylethynyl)-1-(cyclohexylmethyl)-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-(cyclohexylmethyl)-5-naphthalen-2-yl-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-(cyclohexylmethyl)-2-oxo-5-(2-phenylethynyl)indol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 158116400
• Molecular Formula: C113H106N8O20S4
• Molecular Weight: 2024.39 g/mol
• Exact Mass: 2022.64
• IUPAC Name: 2-[(5Z)-5-[1-(2-cyclohexylethyl)-2-oxo-5-phenylindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[5-(2-cyclohexylethynyl)-1-(cyclohexylmethyl)-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-(cyclohexylmethyl)-5-naphthalen-2-yl-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-(cyclohexylmethyl)-2-oxo-5-(2-phenylethynyl)indol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
• SMILES: O=C(O)CN1C(=O)S/C(=C2\C(=O)N(CC3CCCCC3)c3ccc(-c4ccc5ccccc5c4)cc32)C1=O.O=C(O)CN1C(=O)S/C(=C2\C(=O)N(CC3CCCCC3)c3ccc(C#CC4CCCCC4)cc32)C1=O.O=C(O)CN1C(=O)S/C(=C2\C(=O)N(CC3CCCCC3)c3ccc(C#Cc4ccccc4)cc32)C1=O.O=C(O)CN1C(=O)S/C(=C2\C(=O)N(CCC3CCCCC3)c3ccc(-c4ccccc4)cc32)C1=O
• InChI: InChI=1S/C30H26N2O5S.C28H30N2O5S.C28H24N2O5S.C27H26N2O5S/c33-25(34)17-32-29(36)27(38-30(32)37)26-23-15-22(21-11-10-19-8-4-5-9-20(19)14-21)12-13-24(23)31(28(26)35)16-18-6-2-1-3-7-18;2*31-23(32)17-30-27(34)25(36-28(30)35)24-21-15-19(12-11-18-7-3-1-4-8-18)13-14-22(21)29(26(24)33)16-20-9-5-2-6-10-20;30-22(31)16-29-26(33)24(35-27(29)34)23-20-15-19(18-9-5-2-6-10-18)11-12-21(20)28(25(23)32)14-13-17-7-3-1-4-8-17/h4-5,8-15,18H,1-3,6-7,16-17H2,(H,33,34);13-15,18,20H,1-10,16-17H2,(H,31,32);1,3-4,7-8,13-15,20H,2,5-6,9-10,16-17H2,(H,31,32);2,5-6,9-12,15,17H,1,3-4,7-8,13-14,16H2,(H,30,31)/b27-26-;2*25-24-;24-23-
• InChIKey: FRBDUQCAGBAZPM-GUWAGQMVSA-N
• XLogP: 20.63
• TPSA: 379.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2024.39
LogP ≤ 5	20.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[1-(2-cyclohexylethyl)-2-oxo-5-phenylindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[5-(2-cyclohexylethynyl)-1-(cyclohexylmethyl)-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-(cyclohexylmethyl)-5-naphthalen-2-yl-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-(cyclohexylmethyl)-2-oxo-5-(2-phenylethynyl)indol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5Z)-5-[1-(2-cyclohexylethyl)-2-oxo-5-phenylindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[5-(2-cyclohexylethynyl)-1-(cyclohexylmethyl)-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-(cyclohexylmethyl)-5-naphthalen-2-yl-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-(cyclohexylmethyl)-2-oxo-5-(2-phenylethynyl)indol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (CID 158116400) is 2-[(5Z)-5-[1-(2-cyclohexylethyl)-2-oxo-5-phenylindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[5-(2-cyclohexylethynyl)-1-(cyclohexylmethyl)-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-(cyclohexylmethyl)-5-naphthalen-2-yl-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-(cyclohexylmethyl)-2-oxo-5-(2-phenylethynyl)indol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(5Z)-5-[1-(2-cyclohexylethyl)-2-oxo-5-phenylindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[5-(2-cyclohexylethynyl)-1-(cyclohexylmethyl)-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-(cyclohexylmethyl)-5-naphthalen-2-yl-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-(cyclohexylmethyl)-2-oxo-5-(2-phenylethynyl)indol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(5Z)-5-[1-(2-cyclohexylethyl)-2-oxo-5-phenylindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[5-(2-cyclohexylethynyl)-1-(cyclohexylmethyl)-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-(cyclohexylmethyl)-5-naphthalen-2-yl-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-(cyclohexylmethyl)-2-oxo-5-(2-phenylethynyl)indol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)S/C(=C2\C(=O)N(CC3CCCCC3)c3ccc(-c4ccc5ccccc5c4)cc32)C1=O.O=C(O)CN1C(=O)S/C(=C2\C(=O)N(CC3CCCCC3)c3ccc(C#CC4CCCCC4)cc32)C1=O.O=C(O)CN1C(=O)S/C(=C2\C(=O)N(CC3CCCCC3)c3ccc(C#Cc4ccccc4)cc32)C1=O.O=C(O)CN1C(=O)S/C(=C2\C(=O)N(CCC3CCCCC3)c3ccc(-c4ccccc4)cc32)C1=O.

What is the InChIKey of 2-[(5Z)-5-[1-(2-cyclohexylethyl)-2-oxo-5-phenylindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[5-(2-cyclohexylethynyl)-1-(cyclohexylmethyl)-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-(cyclohexylmethyl)-5-naphthalen-2-yl-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-(cyclohexylmethyl)-2-oxo-5-(2-phenylethynyl)indol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is FRBDUQCAGBAZPM-GUWAGQMVSA-N. The full InChI is InChI=1S/C30H26N2O5S.C28H30N2O5S.C28H24N2O5S.C27H26N2O5S/c33-25(34)17-32-29(36)27(38-30(32)37)26-23-15-22(21-11-10-19-8-4-5-9-20(19)14-21)12-13-24(23)31(28(26)35)16-18-6-2-1-3-7-18;2*31-23(32)17-30-27(34)25(36-28(30)35)24-21-15-19(12-11-18-7-3-1-4-8-18)13-14-22(21)29(26(24)33)16-20-9-5-2-6-10-20;30-22(31)16-29-26(33)24(35-27(29)34)23-20-15-19(18-9-5-2-6-10-18)11-12-21(20)28(25(23)32)14-13-17-7-3-1-4-8-17/h4-5,8-15,18H,1-3,6-7,16-17H2,(H,33,34);13-15,18,20H,1-10,16-17H2,(H,31,32);1,3-4,7-8,13-15,20H,2,5-6,9-10,16-17H2,(H,31,32);2,5-6,9-12,15,17H,1,3-4,7-8,13-14,16H2,(H,30,31)/b27-26-;2*25-24-;24-23-.

What are the key properties of 2-[(5Z)-5-[1-(2-cyclohexylethyl)-2-oxo-5-phenylindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[5-(2-cyclohexylethynyl)-1-(cyclohexylmethyl)-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-(cyclohexylmethyl)-5-naphthalen-2-yl-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-(cyclohexylmethyl)-2-oxo-5-(2-phenylethynyl)indol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?

2-[(5Z)-5-[1-(2-cyclohexylethyl)-2-oxo-5-phenylindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[5-(2-cyclohexylethynyl)-1-(cyclohexylmethyl)-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-(cyclohexylmethyl)-5-naphthalen-2-yl-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-(cyclohexylmethyl)-2-oxo-5-(2-phenylethynyl)indol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 2024.39 g/mol, XLogP of 20.63, 19 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[1-(2-cyclohexylethyl)-2-oxo-5-phenylindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[5-(2-cyclohexylethynyl)-1-(cyclohexylmethyl)-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-(cyclohexylmethyl)-5-naphthalen-2-yl-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-(cyclohexylmethyl)-2-oxo-5-(2-phenylethynyl)indol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 158116400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).