2-(2-phenylmethoxynaphthalen-1-yl)-1,3-benzothiazole

C24H17NOS — CID 126198654

IUPAC2-(2-phenylmethoxynaphthalen-1-yl)-1,3-benzothiazole
SMILESc1ccc(COc2ccc3ccccc3c2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C24H17NOS/c1-2-8-17(9-3-1)16-26-21-15-14-18-10-4-5-11-19(18)23(21)24-25-20-12-6-7-13-22(20)27-24/h1-15H,16H2
InChIKeyCIVPIMNPCARONJ-UHFFFAOYSA-N
MW367.47 g/mol
LogP6.70
Rot. Bonds4

About 2-(2-phenylmethoxynaphthalen-1-yl)-1,3-benzothiazole

2-(2-phenylmethoxynaphthalen-1-yl)-1,3-benzothiazole (PubChem CID 126198654) has the molecular formula C24H17NOS and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-(2-phenylmethoxynaphthalen-1-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2-phenylmethoxynaphthalen-1-yl)-1,3-benzothiazole
PubChem CID126198654
Molecular FormulaC24H17NOS
Molecular Weight367.47 g/mol
Exact Mass367.10
IUPAC Name2-(2-phenylmethoxynaphthalen-1-yl)-1,3-benzothiazole
SMILESc1ccc(COc2ccc3ccccc3c2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C24H17NOS/c1-2-8-17(9-3-1)16-26-21-15-14-18-10-4-5-11-19(18)23(21)24-25-20-12-6-7-13-22(20)27-24/h1-15H,16H2
InChIKeyCIVPIMNPCARONJ-UHFFFAOYSA-N
XLogP6.70
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.47
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylmethoxynaphthalen-1-yl)-1,3-benzothiazole?
The IUPAC name of 2-(2-phenylmethoxynaphthalen-1-yl)-1,3-benzothiazole (CID 126198654) is 2-(2-phenylmethoxynaphthalen-1-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(2-phenylmethoxynaphthalen-1-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(2-phenylmethoxynaphthalen-1-yl)-1,3-benzothiazole is c1ccc(COc2ccc3ccccc3c2-c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-(2-phenylmethoxynaphthalen-1-yl)-1,3-benzothiazole?
The InChIKey is CIVPIMNPCARONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NOS/c1-2-8-17(9-3-1)16-26-21-15-14-18-10-4-5-11-19(18)23(21)24-25-20-12-6-7-13-22(20)27-24/h1-15H,16H2.
What are the key properties of 2-(2-phenylmethoxynaphthalen-1-yl)-1,3-benzothiazole?
2-(2-phenylmethoxynaphthalen-1-yl)-1,3-benzothiazole has a molecular weight of 367.47 g/mol, XLogP of 6.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylmethoxynaphthalen-1-yl)-1,3-benzothiazole is sourced from PubChem (CID 126198654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).