N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide

C26H21N3O3S — CID 108767782

IUPACN-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
SMILESCCc1ccc2nc(NC(=O)c3ccc4c(c3)C(=O)N(CCc3ccccc3)C4=O)sc2c1
InChIInChI=1S/C26H21N3O3S/c1-2-16-8-11-21-22(14-16)33-26(27-21)28-23(30)18-9-10-19-20(15-18)25(32)29(24(19)31)13-12-17-6-4-3-5-7-17/h3-11,14-15H,2,12-13H2,1H3,(H,27,28,30)
InChIKeyPUIUFXQABGPCJC-UHFFFAOYSA-N
MW455.54 g/mol
LogP4.95
Rot. Bonds6

About N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide

N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide (PubChem CID 108767782) has the molecular formula C26H21N3O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide.

Molecular Properties

Compound NameN-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
PubChem CID108767782
Molecular FormulaC26H21N3O3S
Molecular Weight455.54 g/mol
Exact Mass455.13
IUPAC NameN-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
SMILESCCc1ccc2nc(NC(=O)c3ccc4c(c3)C(=O)N(CCc3ccccc3)C4=O)sc2c1
InChIInChI=1S/C26H21N3O3S/c1-2-16-8-11-21-22(14-16)33-26(27-21)28-23(30)18-9-10-19-20(15-18)25(32)29(24(19)31)13-12-17-6-4-3-5-7-17/h3-11,14-15H,2,12-13H2,1H3,(H,27,28,30)
InChIKeyPUIUFXQABGPCJC-UHFFFAOYSA-N
XLogP4.95
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.95
H-Bond Donors ≤ 51
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 N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide?
The IUPAC name of N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide (CID 108767782) is N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide.
What is the SMILES notation for N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide?
The canonical SMILES for N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide is CCc1ccc2nc(NC(=O)c3ccc4c(c3)C(=O)N(CCc3ccccc3)C4=O)sc2c1.
What is the InChIKey of N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide?
The InChIKey is PUIUFXQABGPCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3S/c1-2-16-8-11-21-22(14-16)33-26(27-21)28-23(30)18-9-10-19-20(15-18)25(32)29(24(19)31)13-12-17-6-4-3-5-7-17/h3-11,14-15H,2,12-13H2,1H3,(H,27,28,30).
What are the key properties of N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide?
N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide has a molecular weight of 455.54 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide is sourced from PubChem (CID 108767782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).