1-(1,3-dihydroisoindol-2-yl)-2-(6-phenyl-1,3-benzothiazol-2-yl)ethanone

C23H18N2OS — CID 58470633

IUPAC1-(1,3-dihydroisoindol-2-yl)-2-(6-phenyl-1,3-benzothiazol-2-yl)ethanone
SMILESO=C(Cc1nc2ccc(-c3ccccc3)cc2s1)N1Cc2ccccc2C1
InChIInChI=1S/C23H18N2OS/c26-23(25-14-18-8-4-5-9-19(18)15-25)13-22-24-20-11-10-17(12-21(20)27-22)16-6-2-1-3-7-16/h1-12H,13-15H2
InChIKeyVBMQKJJBXLFEKT-UHFFFAOYSA-N
MW370.48 g/mol
LogP5.05
Rot. Bonds3

About 1-(1,3-dihydroisoindol-2-yl)-2-(6-phenyl-1,3-benzothiazol-2-yl)ethanone

1-(1,3-dihydroisoindol-2-yl)-2-(6-phenyl-1,3-benzothiazol-2-yl)ethanone (PubChem CID 58470633) has the molecular formula C23H18N2OS and a molecular weight of 370.48 g/mol. Its IUPAC name is 1-(1,3-dihydroisoindol-2-yl)-2-(6-phenyl-1,3-benzothiazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(1,3-dihydroisoindol-2-yl)-2-(6-phenyl-1,3-benzothiazol-2-yl)ethanone
PubChem CID58470633
Molecular FormulaC23H18N2OS
Molecular Weight370.48 g/mol
Exact Mass370.11
IUPAC Name1-(1,3-dihydroisoindol-2-yl)-2-(6-phenyl-1,3-benzothiazol-2-yl)ethanone
SMILESO=C(Cc1nc2ccc(-c3ccccc3)cc2s1)N1Cc2ccccc2C1
InChIInChI=1S/C23H18N2OS/c26-23(25-14-18-8-4-5-9-19(18)15-25)13-22-24-20-11-10-17(12-21(20)27-22)16-6-2-1-3-7-16/h1-12H,13-15H2
InChIKeyVBMQKJJBXLFEKT-UHFFFAOYSA-N
XLogP5.05
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.48
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroisoindol-2-yl)-2-(6-phenyl-1,3-benzothiazol-2-yl)ethanone?
The IUPAC name of 1-(1,3-dihydroisoindol-2-yl)-2-(6-phenyl-1,3-benzothiazol-2-yl)ethanone (CID 58470633) is 1-(1,3-dihydroisoindol-2-yl)-2-(6-phenyl-1,3-benzothiazol-2-yl)ethanone.
What is the SMILES notation for 1-(1,3-dihydroisoindol-2-yl)-2-(6-phenyl-1,3-benzothiazol-2-yl)ethanone?
The canonical SMILES for 1-(1,3-dihydroisoindol-2-yl)-2-(6-phenyl-1,3-benzothiazol-2-yl)ethanone is O=C(Cc1nc2ccc(-c3ccccc3)cc2s1)N1Cc2ccccc2C1.
What is the InChIKey of 1-(1,3-dihydroisoindol-2-yl)-2-(6-phenyl-1,3-benzothiazol-2-yl)ethanone?
The InChIKey is VBMQKJJBXLFEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2OS/c26-23(25-14-18-8-4-5-9-19(18)15-25)13-22-24-20-11-10-17(12-21(20)27-22)16-6-2-1-3-7-16/h1-12H,13-15H2.
What are the key properties of 1-(1,3-dihydroisoindol-2-yl)-2-(6-phenyl-1,3-benzothiazol-2-yl)ethanone?
1-(1,3-dihydroisoindol-2-yl)-2-(6-phenyl-1,3-benzothiazol-2-yl)ethanone has a molecular weight of 370.48 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroisoindol-2-yl)-2-(6-phenyl-1,3-benzothiazol-2-yl)ethanone is sourced from PubChem (CID 58470633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).