2-[4-(2-pyridin-2-yl-1,3-thiazol-4-yl)but-3-enyl]isoindole-1,3-dione

C20H15N3O2S — CID 54124111

IUPAC2-[4-(2-pyridin-2-yl-1,3-thiazol-4-yl)but-3-enyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCC=Cc1csc(-c2ccccn2)n1
InChIInChI=1S/C20H15N3O2S/c24-19-15-8-1-2-9-16(15)20(25)23(19)12-6-4-7-14-13-26-18(22-14)17-10-3-5-11-21-17/h1-5,7-11,13H,6,12H2
InChIKeyNPTPZCFAQIQKCY-UHFFFAOYSA-N
MW361.43 g/mol
LogP3.90
Rot. Bonds5

About 2-[4-(2-pyridin-2-yl-1,3-thiazol-4-yl)but-3-enyl]isoindole-1,3-dione

2-[4-(2-pyridin-2-yl-1,3-thiazol-4-yl)but-3-enyl]isoindole-1,3-dione (PubChem CID 54124111) has the molecular formula C20H15N3O2S and a molecular weight of 361.43 g/mol. Its IUPAC name is 2-[4-(2-pyridin-2-yl-1,3-thiazol-4-yl)but-3-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(2-pyridin-2-yl-1,3-thiazol-4-yl)but-3-enyl]isoindole-1,3-dione
PubChem CID54124111
Molecular FormulaC20H15N3O2S
Molecular Weight361.43 g/mol
Exact Mass361.09
IUPAC Name2-[4-(2-pyridin-2-yl-1,3-thiazol-4-yl)but-3-enyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCC=Cc1csc(-c2ccccn2)n1
InChIInChI=1S/C20H15N3O2S/c24-19-15-8-1-2-9-16(15)20(25)23(19)12-6-4-7-14-13-26-18(22-14)17-10-3-5-11-21-17/h1-5,7-11,13H,6,12H2
InChIKeyNPTPZCFAQIQKCY-UHFFFAOYSA-N
XLogP3.90
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-pyridin-2-yl-1,3-thiazol-4-yl)but-3-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(2-pyridin-2-yl-1,3-thiazol-4-yl)but-3-enyl]isoindole-1,3-dione (CID 54124111) is 2-[4-(2-pyridin-2-yl-1,3-thiazol-4-yl)but-3-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(2-pyridin-2-yl-1,3-thiazol-4-yl)but-3-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(2-pyridin-2-yl-1,3-thiazol-4-yl)but-3-enyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCC=Cc1csc(-c2ccccn2)n1.
What is the InChIKey of 2-[4-(2-pyridin-2-yl-1,3-thiazol-4-yl)but-3-enyl]isoindole-1,3-dione?
The InChIKey is NPTPZCFAQIQKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2S/c24-19-15-8-1-2-9-16(15)20(25)23(19)12-6-4-7-14-13-26-18(22-14)17-10-3-5-11-21-17/h1-5,7-11,13H,6,12H2.
What are the key properties of 2-[4-(2-pyridin-2-yl-1,3-thiazol-4-yl)but-3-enyl]isoindole-1,3-dione?
2-[4-(2-pyridin-2-yl-1,3-thiazol-4-yl)but-3-enyl]isoindole-1,3-dione has a molecular weight of 361.43 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-pyridin-2-yl-1,3-thiazol-4-yl)but-3-enyl]isoindole-1,3-dione is sourced from PubChem (CID 54124111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).