2-(1,3-dihydroisoindol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

C15H17N3S — CID 64977300

IUPAC2-(1,3-dihydroisoindol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESNC1CCCc2sc(N3Cc4ccccc4C3)nc21
InChIInChI=1S/C15H17N3S/c16-12-6-3-7-13-14(12)17-15(19-13)18-8-10-4-1-2-5-11(10)9-18/h1-2,4-5,12H,3,6-9,16H2
InChIKeyGFVSGGQFIKCFEO-UHFFFAOYSA-N
MW271.39 g/mol
LogP3.00
Rot. Bonds1

About 2-(1,3-dihydroisoindol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

2-(1,3-dihydroisoindol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (PubChem CID 64977300) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name2-(1,3-dihydroisoindol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
PubChem CID64977300
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name2-(1,3-dihydroisoindol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESNC1CCCc2sc(N3Cc4ccccc4C3)nc21
InChIInChI=1S/C15H17N3S/c16-12-6-3-7-13-14(12)17-15(19-13)18-8-10-4-1-2-5-11(10)9-18/h1-2,4-5,12H,3,6-9,16H2
InChIKeyGFVSGGQFIKCFEO-UHFFFAOYSA-N
XLogP3.00
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroisoindol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The IUPAC name of 2-(1,3-dihydroisoindol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (CID 64977300) is 2-(1,3-dihydroisoindol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.
What is the SMILES notation for 2-(1,3-dihydroisoindol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The canonical SMILES for 2-(1,3-dihydroisoindol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is NC1CCCc2sc(N3Cc4ccccc4C3)nc21.
What is the InChIKey of 2-(1,3-dihydroisoindol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The InChIKey is GFVSGGQFIKCFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c16-12-6-3-7-13-14(12)17-15(19-13)18-8-10-4-1-2-5-11(10)9-18/h1-2,4-5,12H,3,6-9,16H2.
What are the key properties of 2-(1,3-dihydroisoindol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
2-(1,3-dihydroisoindol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine has a molecular weight of 271.39 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroisoindol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is sourced from PubChem (CID 64977300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).