2-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione

C17H18N2O2S — CID 52887124

IUPAC2-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione
SMILESCC(C)CCc1nc(CN2C(=O)c3ccccc3C2=O)cs1
InChIInChI=1S/C17H18N2O2S/c1-11(2)7-8-15-18-12(10-22-15)9-19-16(20)13-5-3-4-6-14(13)17(19)21/h3-6,10-11H,7-9H2,1-2H3
InChIKeyDVOPRCRSWUSAGQ-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.53
Rot. Bonds5

About 2-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione

2-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione (PubChem CID 52887124) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione
PubChem CID52887124
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name2-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione
SMILESCC(C)CCc1nc(CN2C(=O)c3ccccc3C2=O)cs1
InChIInChI=1S/C17H18N2O2S/c1-11(2)7-8-15-18-12(10-22-15)9-19-16(20)13-5-3-4-6-14(13)17(19)21/h3-6,10-11H,7-9H2,1-2H3
InChIKeyDVOPRCRSWUSAGQ-UHFFFAOYSA-N
XLogP3.53
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione (CID 52887124) is 2-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione is CC(C)CCc1nc(CN2C(=O)c3ccccc3C2=O)cs1.
What is the InChIKey of 2-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione?
The InChIKey is DVOPRCRSWUSAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-11(2)7-8-15-18-12(10-22-15)9-19-16(20)13-5-3-4-6-14(13)17(19)21/h3-6,10-11H,7-9H2,1-2H3.
What are the key properties of 2-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione?
2-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione has a molecular weight of 314.41 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 52887124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).