(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethynyl]imidazolidine-2,4-dione

C23H18N4O4S — CID 17754339

IUPAC(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethynyl]imidazolidine-2,4-dione
SMILESCC1=NC2=C(S1)C=CC(=C2)C#C[C@]3(C(=O)NC(=O)N3)CN4CC5=C(C4=O)C=C(C=C5)OC
InChIInChI=1S/C23H18N4O4S/c1-13-24-18-9-14(3-6-19(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/h3-6,9-10H,11-12H2,1-2H3,(H2,25,26,29,30)/t23-/m1/s1
InChIKeyBPWRHOMCAGJMTA-HSZRJFAPSA-N
MW446.50 g/mol
LogP2.40
Rot. Bonds5

About (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-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-5-yl)ethynyl]imidazolidine-2,4-dione (PubChem CID 17754339) has the molecular formula C23H18N4O4S and a molecular weight of 446.50 g/mol. Its IUPAC name is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethynyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethynyl]imidazolidine-2,4-dione
PubChem CID17754339
Molecular FormulaC23H18N4O4S
Molecular Weight446.50 g/mol
Exact Mass446.10
IUPAC Name(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethynyl]imidazolidine-2,4-dione
SMILESCC1=NC2=C(S1)C=CC(=C2)C#C[C@]3(C(=O)NC(=O)N3)CN4CC5=C(C4=O)C=C(C=C5)OC
InChIInChI=1S/C23H18N4O4S/c1-13-24-18-9-14(3-6-19(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/h3-6,9-10H,11-12H2,1-2H3,(H2,25,26,29,30)/t23-/m1/s1
InChIKeyBPWRHOMCAGJMTA-HSZRJFAPSA-N
XLogP2.40
TPSA129.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity884

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethynyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethynyl]imidazolidine-2,4-dione (CID 17754339) is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethynyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethynyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethynyl]imidazolidine-2,4-dione is CC1=NC2=C(S1)C=CC(=C2)C#C[C@]3(C(=O)NC(=O)N3)CN4CC5=C(C4=O)C=C(C=C5)OC.
What is the InChIKey of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethynyl]imidazolidine-2,4-dione?
The InChIKey is BPWRHOMCAGJMTA-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H18N4O4S/c1-13-24-18-9-14(3-6-19(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/h3-6,9-10H,11-12H2,1-2H3,(H2,25,26,29,30)/t23-/m1/s1.
What are the key properties of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-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-5-yl)ethynyl]imidazolidine-2,4-dione has a molecular weight of 446.50 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 17754339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).