4-(1H-phenalen-1-yl)-1,2-benzothiazole

C20H13NS — CID 166731702

IUPAC4-(1H-phenalen-1-yl)-1,2-benzothiazole
SMILESC1=CC(c2cccc3sncc23)c2cccc3cccc1c23
InChIInChI=1S/C20H13NS/c1-4-13-6-2-8-17-16(11-10-14(5-1)20(13)17)15-7-3-9-19-18(15)12-21-22-19/h1-12,16H
InChIKeyDSBYJUAZCFSIHZ-UHFFFAOYSA-N
MW299.40 g/mol
LogP5.61
Rot. Bonds1

About 4-(1H-phenalen-1-yl)-1,2-benzothiazole

4-(1H-phenalen-1-yl)-1,2-benzothiazole (PubChem CID 166731702) has the molecular formula C20H13NS and a molecular weight of 299.40 g/mol. Its IUPAC name is 4-(1H-phenalen-1-yl)-1,2-benzothiazole.

Molecular Properties

Compound Name4-(1H-phenalen-1-yl)-1,2-benzothiazole
PubChem CID166731702
Molecular FormulaC20H13NS
Molecular Weight299.40 g/mol
Exact Mass299.08
IUPAC Name4-(1H-phenalen-1-yl)-1,2-benzothiazole
SMILESC1=CC(c2cccc3sncc23)c2cccc3cccc1c23
InChIInChI=1S/C20H13NS/c1-4-13-6-2-8-17-16(11-10-14(5-1)20(13)17)15-7-3-9-19-18(15)12-21-22-19/h1-12,16H
InChIKeyDSBYJUAZCFSIHZ-UHFFFAOYSA-N
XLogP5.61
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.40
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-phenalen-1-yl)-1,2-benzothiazole?
The IUPAC name of 4-(1H-phenalen-1-yl)-1,2-benzothiazole (CID 166731702) is 4-(1H-phenalen-1-yl)-1,2-benzothiazole.
What is the SMILES notation for 4-(1H-phenalen-1-yl)-1,2-benzothiazole?
The canonical SMILES for 4-(1H-phenalen-1-yl)-1,2-benzothiazole is C1=CC(c2cccc3sncc23)c2cccc3cccc1c23.
What is the InChIKey of 4-(1H-phenalen-1-yl)-1,2-benzothiazole?
The InChIKey is DSBYJUAZCFSIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NS/c1-4-13-6-2-8-17-16(11-10-14(5-1)20(13)17)15-7-3-9-19-18(15)12-21-22-19/h1-12,16H.
What are the key properties of 4-(1H-phenalen-1-yl)-1,2-benzothiazole?
4-(1H-phenalen-1-yl)-1,2-benzothiazole has a molecular weight of 299.40 g/mol, XLogP of 5.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-phenalen-1-yl)-1,2-benzothiazole is sourced from PubChem (CID 166731702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).