2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-[2-[2-[2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3-oxoisoindol-4-yl]oxyacetyl]amino]butylamino]ethoxy]ethoxy]ethoxy]ethylamino]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid

C98H109N19O20S4 — CID 158384675

About 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-[2-[2-[2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3-oxoisoindol-4-yl]oxyacetyl]amino]butylamino]ethoxy]ethoxy]ethoxy]ethylamino]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid

2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-[2-[2-[2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3-oxoisoindol-4-yl]oxyacetyl]amino]butylamino]ethoxy]ethoxy]ethoxy]ethylamino]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 158384675) has the molecular formula C98H109N19O20S4 and a molecular weight of 2001.33 g/mol. Its IUPAC name is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-[2-[2-[2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3-oxoisoindol-4-yl]oxyacetyl]amino]butylamino]ethoxy]ethoxy]ethoxy]ethylamino]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-[2-[2-[2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3-oxoisoindol-4-yl]oxyacetyl]amino]butylamino]ethoxy]ethoxy]ethoxy]ethylamino]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 158384675
• Molecular Formula: C98H109N19O20S4
• Molecular Weight: 2001.33 g/mol
• Exact Mass: 1999.70
• IUPAC Name: 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-[2-[2-[2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3-oxoisoindol-4-yl]oxyacetyl]amino]butylamino]ethoxy]ethoxy]ethoxy]ethylamino]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid
• SMILES: C=C1c2cccc(OCC(=O)NCCCCNCCOCCOCCOCCNCCCc3sc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)c2C(=O)N1C1CCC(=O)NC1=O.O=C1CCC(N2Cc3c(NCCOCCOCCOCc4cn(CCCc5sc(N6CCc7cccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)O)nn4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C52H61N9O11S2.C46H48N10O9S2/c1-33-35-10-7-13-40(45(35)49(66)61(33)39-16-17-43(62)57-48(39)65)72-32-44(63)55-21-5-4-19-53-22-25-69-27-29-71-30-28-70-26-23-54-20-8-15-42-46(50(67)68)58-52(74-42)60-24-18-34-9-6-11-36(37(34)31-60)47(64)59-51-56-38-12-2-3-14-41(38)73-51;57-39-14-13-36(42(59)49-39)56-26-33-31(43(56)60)8-4-10-34(33)47-16-19-63-20-21-64-22-23-65-27-29-24-55(53-52-29)17-5-12-38-40(44(61)62)50-46(67-38)54-18-15-28-6-3-7-30(32(28)25-54)41(58)51-45-48-35-9-1-2-11-37(35)66-45/h2-3,6-7,9-14,39,53-54H,1,4-5,8,15-32H2,(H,55,63)(H,67,68)(H,56,59,64)(H,57,62,65);1-4,6-11,24,36,47H,5,12-23,25-27H2,(H,61,62)(H,48,51,58)(H,49,57,59)
• InChIKey: GWFLNBVBALSPNP-UHFFFAOYSA-N
• XLogP: 9.55
• TPSA: 484.31 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 34
• Rotatable Bonds: 50
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2001.33
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-[2-[2-[2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3-oxoisoindol-4-yl]oxyacetyl]amino]butylamino]ethoxy]ethoxy]ethoxy]ethylamino]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-[2-[2-[2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3-oxoisoindol-4-yl]oxyacetyl]amino]butylamino]ethoxy]ethoxy]ethoxy]ethylamino]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid (CID 158384675) is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-[2-[2-[2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3-oxoisoindol-4-yl]oxyacetyl]amino]butylamino]ethoxy]ethoxy]ethoxy]ethylamino]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-[2-[2-[2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3-oxoisoindol-4-yl]oxyacetyl]amino]butylamino]ethoxy]ethoxy]ethoxy]ethylamino]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-[2-[2-[2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3-oxoisoindol-4-yl]oxyacetyl]amino]butylamino]ethoxy]ethoxy]ethoxy]ethylamino]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid is C=C1c2cccc(OCC(=O)NCCCCNCCOCCOCCOCCNCCCc3sc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)c2C(=O)N1C1CCC(=O)NC1=O.O=C1CCC(N2Cc3c(NCCOCCOCCOCc4cn(CCCc5sc(N6CCc7cccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)O)nn4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-[2-[2-[2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3-oxoisoindol-4-yl]oxyacetyl]amino]butylamino]ethoxy]ethoxy]ethoxy]ethylamino]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is GWFLNBVBALSPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H61N9O11S2.C46H48N10O9S2/c1-33-35-10-7-13-40(45(35)49(66)61(33)39-16-17-43(62)57-48(39)65)72-32-44(63)55-21-5-4-19-53-22-25-69-27-29-71-30-28-70-26-23-54-20-8-15-42-46(50(67)68)58-52(74-42)60-24-18-34-9-6-11-36(37(34)31-60)47(64)59-51-56-38-12-2-3-14-41(38)73-51;57-39-14-13-36(42(59)49-39)56-26-33-31(43(56)60)8-4-10-34(33)47-16-19-63-20-21-64-22-23-65-27-29-24-55(53-52-29)17-5-12-38-40(44(61)62)50-46(67-38)54-18-15-28-6-3-7-30(32(28)25-54)41(58)51-45-48-35-9-1-2-11-37(35)66-45/h2-3,6-7,9-14,39,53-54H,1,4-5,8,15-32H2,(H,55,63)(H,67,68)(H,56,59,64)(H,57,62,65);1-4,6-11,24,36,47H,5,12-23,25-27H2,(H,61,62)(H,48,51,58)(H,49,57,59).

What are the key properties of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-[2-[2-[2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3-oxoisoindol-4-yl]oxyacetyl]amino]butylamino]ethoxy]ethoxy]ethoxy]ethylamino]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid?

2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-[2-[2-[2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3-oxoisoindol-4-yl]oxyacetyl]amino]butylamino]ethoxy]ethoxy]ethoxy]ethylamino]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 2001.33 g/mol, XLogP of 9.55, 50 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-[2-[2-[2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3-oxoisoindol-4-yl]oxyacetyl]amino]butylamino]ethoxy]ethoxy]ethoxy]ethylamino]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 158384675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).