2-[6-(4-fluorophenyl)-4-naphthalen-1-yl-1,3-benzothiazol-2-yl]phenol

C29H18FNOS — CID 138712285

IUPAC2-[6-(4-fluorophenyl)-4-naphthalen-1-yl-1,3-benzothiazol-2-yl]phenol
SMILESOc1ccccc1-c1nc2c(-c3cccc4ccccc34)cc(-c3ccc(F)cc3)cc2s1
InChIInChI=1S/C29H18FNOS/c30-21-14-12-18(13-15-21)20-16-25(23-10-5-7-19-6-1-2-8-22(19)23)28-27(17-20)33-29(31-28)24-9-3-4-11-26(24)32/h1-17,32H
InChIKeyGYSOFCCRKDXDSN-UHFFFAOYSA-N
MW447.53 g/mol
LogP8.30
Rot. Bonds3

About 2-[6-(4-fluorophenyl)-4-naphthalen-1-yl-1,3-benzothiazol-2-yl]phenol

2-[6-(4-fluorophenyl)-4-naphthalen-1-yl-1,3-benzothiazol-2-yl]phenol (PubChem CID 138712285) has the molecular formula C29H18FNOS and a molecular weight of 447.53 g/mol. Its IUPAC name is 2-[6-(4-fluorophenyl)-4-naphthalen-1-yl-1,3-benzothiazol-2-yl]phenol.

Molecular Properties

Compound Name2-[6-(4-fluorophenyl)-4-naphthalen-1-yl-1,3-benzothiazol-2-yl]phenol
PubChem CID138712285
Molecular FormulaC29H18FNOS
Molecular Weight447.53 g/mol
Exact Mass447.11
IUPAC Name2-[6-(4-fluorophenyl)-4-naphthalen-1-yl-1,3-benzothiazol-2-yl]phenol
SMILESOc1ccccc1-c1nc2c(-c3cccc4ccccc34)cc(-c3ccc(F)cc3)cc2s1
InChIInChI=1S/C29H18FNOS/c30-21-14-12-18(13-15-21)20-16-25(23-10-5-7-19-6-1-2-8-22(19)23)28-27(17-20)33-29(31-28)24-9-3-4-11-26(24)32/h1-17,32H
InChIKeyGYSOFCCRKDXDSN-UHFFFAOYSA-N
XLogP8.30
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-fluorophenyl)-4-naphthalen-1-yl-1,3-benzothiazol-2-yl]phenol?
The IUPAC name of 2-[6-(4-fluorophenyl)-4-naphthalen-1-yl-1,3-benzothiazol-2-yl]phenol (CID 138712285) is 2-[6-(4-fluorophenyl)-4-naphthalen-1-yl-1,3-benzothiazol-2-yl]phenol.
What is the SMILES notation for 2-[6-(4-fluorophenyl)-4-naphthalen-1-yl-1,3-benzothiazol-2-yl]phenol?
The canonical SMILES for 2-[6-(4-fluorophenyl)-4-naphthalen-1-yl-1,3-benzothiazol-2-yl]phenol is Oc1ccccc1-c1nc2c(-c3cccc4ccccc34)cc(-c3ccc(F)cc3)cc2s1.
What is the InChIKey of 2-[6-(4-fluorophenyl)-4-naphthalen-1-yl-1,3-benzothiazol-2-yl]phenol?
The InChIKey is GYSOFCCRKDXDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18FNOS/c30-21-14-12-18(13-15-21)20-16-25(23-10-5-7-19-6-1-2-8-22(19)23)28-27(17-20)33-29(31-28)24-9-3-4-11-26(24)32/h1-17,32H.
What are the key properties of 2-[6-(4-fluorophenyl)-4-naphthalen-1-yl-1,3-benzothiazol-2-yl]phenol?
2-[6-(4-fluorophenyl)-4-naphthalen-1-yl-1,3-benzothiazol-2-yl]phenol has a molecular weight of 447.53 g/mol, XLogP of 8.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-fluorophenyl)-4-naphthalen-1-yl-1,3-benzothiazol-2-yl]phenol is sourced from PubChem (CID 138712285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).