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

C23H18N6O4S — CID 58042200

IUPAC(5R)-5-[2-[5-(2-amino-1,3-thiazol-4-yl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(-c4csc(N)n4)c3)NC(=O)NC1=O)C2
InChIInChI=1S/C23H18N6O4S/c1-33-16-3-2-14-10-29(19(30)17(14)7-16)12-23(20(31)27-22(32)28-23)5-4-13-6-15(9-25-8-13)18-11-34-21(24)26-18/h2-3,6-9,11H,10,12H2,1H3,(H2,24,26)(H2,27,28,31,32)/t23-/m1/s1
InChIKeyHSKNVWDOYYTFOJ-HSZRJFAPSA-N
MW474.50 g/mol
LogP1.38
Rot. Bonds4

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

(5R)-5-[2-[5-(2-amino-1,3-thiazol-4-yl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 58042200) has the molecular formula C23H18N6O4S and a molecular weight of 474.50 g/mol. Its IUPAC name is (5R)-5-[2-[5-(2-amino-1,3-thiazol-4-yl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[2-[5-(2-amino-1,3-thiazol-4-yl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID58042200
Molecular FormulaC23H18N6O4S
Molecular Weight474.50 g/mol
Exact Mass474.11
IUPAC Name(5R)-5-[2-[5-(2-amino-1,3-thiazol-4-yl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(-c4csc(N)n4)c3)NC(=O)NC1=O)C2
InChIInChI=1S/C23H18N6O4S/c1-33-16-3-2-14-10-29(19(30)17(14)7-16)12-23(20(31)27-22(32)28-23)5-4-13-6-15(9-25-8-13)18-11-34-21(24)26-18/h2-3,6-9,11H,10,12H2,1H3,(H2,24,26)(H2,27,28,31,32)/t23-/m1/s1
InChIKeyHSKNVWDOYYTFOJ-HSZRJFAPSA-N
XLogP1.38
TPSA139.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[2-[5-(2-amino-1,3-thiazol-4-yl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[2-[5-(2-amino-1,3-thiazol-4-yl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 58042200) is (5R)-5-[2-[5-(2-amino-1,3-thiazol-4-yl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[2-[5-(2-amino-1,3-thiazol-4-yl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[2-[5-(2-amino-1,3-thiazol-4-yl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(-c4csc(N)n4)c3)NC(=O)NC1=O)C2.
What is the InChIKey of (5R)-5-[2-[5-(2-amino-1,3-thiazol-4-yl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is HSKNVWDOYYTFOJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H18N6O4S/c1-33-16-3-2-14-10-29(19(30)17(14)7-16)12-23(20(31)27-22(32)28-23)5-4-13-6-15(9-25-8-13)18-11-34-21(24)26-18/h2-3,6-9,11H,10,12H2,1H3,(H2,24,26)(H2,27,28,31,32)/t23-/m1/s1.
What are the key properties of (5R)-5-[2-[5-(2-amino-1,3-thiazol-4-yl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
(5R)-5-[2-[5-(2-amino-1,3-thiazol-4-yl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 474.50 g/mol, XLogP of 1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-[5-(2-amino-1,3-thiazol-4-yl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 58042200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).