sodium;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-fluoro-6-[3-[methyl(5-oxopentanoyl)amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;(3-hydroxypyrrolidin-1-yl)methanone;2-methylpropane;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide

C61H66FN8NaO9S3-2 — CID 167520319

About sodium;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-fluoro-6-[3-[methyl(5-oxopentanoyl)amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;(3-hydroxypyrrolidin-1-yl)methanone;2-methylpropane;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide

sodium;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-fluoro-6-[3-[methyl(5-oxopentanoyl)amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;(3-hydroxypyrrolidin-1-yl)methanone;2-methylpropane;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide (PubChem CID 167520319) has the molecular formula C61H66FN8NaO9S3-2 and a molecular weight of 1193.43 g/mol. Its IUPAC name is sodium;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-fluoro-6-[3-[methyl(5-oxopentanoyl)amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;(3-hydroxypyrrolidin-1-yl)methanone;2-methylpropane;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide.

Molecular Properties

• Compound Name: sodium;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-fluoro-6-[3-[methyl(5-oxopentanoyl)amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;(3-hydroxypyrrolidin-1-yl)methanone;2-methylpropane;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide
• PubChem CID: 167520319
• Molecular Formula: C61H66FN8NaO9S3-2
• Molecular Weight: 1193.43 g/mol
• Exact Mass: 1192.40
• IUPAC Name: sodium;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-fluoro-6-[3-[methyl(5-oxopentanoyl)amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;(3-hydroxypyrrolidin-1-yl)methanone;2-methylpropane;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide
• SMILES: CN(CC#Cc1cccc(F)c1OCCCc1sc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O)C(=O)CCC[C-]=O.C[C-](C)C.Cc1ncsc1-c1ccc(C(C)NC=O)cc1.O=[C-]N1CCC(O)C1.[Na+]
• InChI: InChI=1S/C39H35FN5O6S2.C13H14N2OS.C5H8NO2.C4H9.Na/c1-44(33(47)18-4-5-22-46)20-8-12-26-11-7-14-29(40)35(26)51-23-9-17-32-34(37(49)50)42-39(53-32)45-21-19-25-10-6-13-27(28(25)24-45)36(48)43-38-41-30-15-2-3-16-31(30)52-38;1-9(14-7-16)11-3-5-12(6-4-11)13-10(2)15-8-17-13;7-4-6-2-1-5(8)3-6;1-4(2)3;/h2-3,6-7,10-11,13-16H,4-5,9,17-21,23-24H2,1H3,(H,49,50)(H,41,43,48);3-9H,1-2H3,(H,14,16);5,8H,1-3H2;1-3H3;/q-1;;2*-1;+1
• InChIKey: DEUHHWHULMPBHE-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 224.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1193.43
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-fluoro-6-[3-[methyl(5-oxopentanoyl)amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;(3-hydroxypyrrolidin-1-yl)methanone;2-methylpropane;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide?

The IUPAC name of sodium;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-fluoro-6-[3-[methyl(5-oxopentanoyl)amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;(3-hydroxypyrrolidin-1-yl)methanone;2-methylpropane;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide (CID 167520319) is sodium;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-fluoro-6-[3-[methyl(5-oxopentanoyl)amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;(3-hydroxypyrrolidin-1-yl)methanone;2-methylpropane;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide.

What is the SMILES notation for sodium;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-fluoro-6-[3-[methyl(5-oxopentanoyl)amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;(3-hydroxypyrrolidin-1-yl)methanone;2-methylpropane;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide?

The canonical SMILES for sodium;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-fluoro-6-[3-[methyl(5-oxopentanoyl)amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;(3-hydroxypyrrolidin-1-yl)methanone;2-methylpropane;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide is CN(CC#Cc1cccc(F)c1OCCCc1sc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O)C(=O)CCC[C-]=O.C[C-](C)C.Cc1ncsc1-c1ccc(C(C)NC=O)cc1.O=[C-]N1CCC(O)C1.[Na+].

What is the InChIKey of sodium;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-fluoro-6-[3-[methyl(5-oxopentanoyl)amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;(3-hydroxypyrrolidin-1-yl)methanone;2-methylpropane;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide?

The InChIKey is DEUHHWHULMPBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35FN5O6S2.C13H14N2OS.C5H8NO2.C4H9.Na/c1-44(33(47)18-4-5-22-46)20-8-12-26-11-7-14-29(40)35(26)51-23-9-17-32-34(37(49)50)42-39(53-32)45-21-19-25-10-6-13-27(28(25)24-45)36(48)43-38-41-30-15-2-3-16-31(30)52-38;1-9(14-7-16)11-3-5-12(6-4-11)13-10(2)15-8-17-13;7-4-6-2-1-5(8)3-6;1-4(2)3;/h2-3,6-7,10-11,13-16H,4-5,9,17-21,23-24H2,1H3,(H,49,50)(H,41,43,48);3-9H,1-2H3,(H,14,16);5,8H,1-3H2;1-3H3;/q-1;;2*-1;+1.

What are the key properties of sodium;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-fluoro-6-[3-[methyl(5-oxopentanoyl)amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;(3-hydroxypyrrolidin-1-yl)methanone;2-methylpropane;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide?

sodium;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-fluoro-6-[3-[methyl(5-oxopentanoyl)amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;(3-hydroxypyrrolidin-1-yl)methanone;2-methylpropane;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide has a molecular weight of 1193.43 g/mol, XLogP of 7.18, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-fluoro-6-[3-[methyl(5-oxopentanoyl)amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;(3-hydroxypyrrolidin-1-yl)methanone;2-methylpropane;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide is sourced from PubChem (CID 167520319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).