(5R)-5-[2-(3-chloro-4-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-5-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-benzothiazol-6-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione

C92H77ClFN17O16S2 — CID 158585381

About (5R)-5-[2-(3-chloro-4-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-5-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-benzothiazol-6-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione

(5R)-5-[2-(3-chloro-4-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-5-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-benzothiazol-6-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione (PubChem CID 158585381) has the molecular formula C92H77ClFN17O16S2 and a molecular weight of 1795.32 g/mol. Its IUPAC name is (5R)-5-[2-(3-chloro-4-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-5-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-benzothiazol-6-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[2-(3-chloro-4-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-5-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-benzothiazol-6-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione
• PubChem CID: 158585381
• Molecular Formula: C92H77ClFN17O16S2
• Molecular Weight: 1795.32 g/mol
• Exact Mass: 1793.48
• IUPAC Name: (5R)-5-[2-(3-chloro-4-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-5-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-benzothiazol-6-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione
• SMILES: CNc1nc2cc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)ccc2s1.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCCC4)nc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(F)c(Cl)c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4nc(C)sc4c3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C25H25N5O4.C23H19N5O4S.C23H18N4O4S.C21H15ClFN3O4/c1-34-20-7-5-18-14-30(22(31)21(18)12-20)16-25(23(32)27-24(33)28-25)9-8-17-4-6-19(26-13-17)15-29-10-2-3-11-29;1-24-22-25-17-9-13(3-6-18(17)33-22)7-8-23(20(30)26-21(31)27-23)12-28-11-14-4-5-15(32-2)10-16(14)19(28)29;1-13-24-18-6-3-14(9-19(18)32-13)7-8-23(21(29)25-22(30)26-23)12-27-11-15-4-5-16(31-2)10-17(15)20(27)28;1-30-14-4-3-13-10-26(18(27)15(13)9-14)11-21(19(28)24-20(29)25-21)7-6-12-2-5-17(23)16(22)8-12/h4-7,12-13H,2-3,10-11,14-16H2,1H3,(H2,27,28,32,33);3-6,9-10H,11-12H2,1-2H3,(H,24,25)(H2,26,27,30,31);3-6,9-10H,11-12H2,1-2H3,(H2,25,26,29,30);2-5,8-9H,10-11H2,1H3,(H2,24,25,28,29)/t25-;2*23-;21-/m1111/s1
• InChIKey: HTTLUYFHZHZMAQ-DQHYPQCBSA-N
• XLogP: 7.48
• TPSA: 404.90 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1795.32
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-(3-chloro-4-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-5-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-benzothiazol-6-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?

The IUPAC name of (5R)-5-[2-(3-chloro-4-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-5-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-benzothiazol-6-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione (CID 158585381) is (5R)-5-[2-(3-chloro-4-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-5-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-benzothiazol-6-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5R)-5-[2-(3-chloro-4-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-5-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-benzothiazol-6-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?

The canonical SMILES for (5R)-5-[2-(3-chloro-4-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-5-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-benzothiazol-6-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione is CNc1nc2cc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)ccc2s1.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCCC4)nc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(F)c(Cl)c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4nc(C)sc4c3)NC(=O)NC1=O)C2.

What is the InChIKey of (5R)-5-[2-(3-chloro-4-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-5-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-benzothiazol-6-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?

The InChIKey is HTTLUYFHZHZMAQ-DQHYPQCBSA-N. The full InChI is InChI=1S/C25H25N5O4.C23H19N5O4S.C23H18N4O4S.C21H15ClFN3O4/c1-34-20-7-5-18-14-30(22(31)21(18)12-20)16-25(23(32)27-24(33)28-25)9-8-17-4-6-19(26-13-17)15-29-10-2-3-11-29;1-24-22-25-17-9-13(3-6-18(17)33-22)7-8-23(20(30)26-21(31)27-23)12-28-11-14-4-5-15(32-2)10-16(14)19(28)29;1-13-24-18-6-3-14(9-19(18)32-13)7-8-23(21(29)25-22(30)26-23)12-27-11-15-4-5-16(31-2)10-17(15)20(27)28;1-30-14-4-3-13-10-26(18(27)15(13)9-14)11-21(19(28)24-20(29)25-21)7-6-12-2-5-17(23)16(22)8-12/h4-7,12-13H,2-3,10-11,14-16H2,1H3,(H2,27,28,32,33);3-6,9-10H,11-12H2,1-2H3,(H,24,25)(H2,26,27,30,31);3-6,9-10H,11-12H2,1-2H3,(H2,25,26,29,30);2-5,8-9H,10-11H2,1H3,(H2,24,25,28,29)/t25-;2*23-;21-/m1111/s1.

What are the key properties of (5R)-5-[2-(3-chloro-4-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-5-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-benzothiazol-6-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?

(5R)-5-[2-(3-chloro-4-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-5-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-benzothiazol-6-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione has a molecular weight of 1795.32 g/mol, XLogP of 7.48, 15 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[2-(3-chloro-4-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-5-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-benzothiazol-6-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 158585381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).