2-[6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]naphthalen-2-yl]-6-(methoxymethyl)-1,3-benzothiazole

C32H18F7NO2S — CID 146335084

About 2-[6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]naphthalen-2-yl]-6-(methoxymethyl)-1,3-benzothiazole

2-[6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]naphthalen-2-yl]-6-(methoxymethyl)-1,3-benzothiazole (PubChem CID 146335084) has the molecular formula C32H18F7NO2S and a molecular weight of 613.55 g/mol. Its IUPAC name is 2-[6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]naphthalen-2-yl]-6-(methoxymethyl)-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]naphthalen-2-yl]-6-(methoxymethyl)-1,3-benzothiazole
• PubChem CID: 146335084
• Molecular Formula: C32H18F7NO2S
• Molecular Weight: 613.55 g/mol
• Exact Mass: 613.09
• IUPAC Name: 2-[6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]naphthalen-2-yl]-6-(methoxymethyl)-1,3-benzothiazole
• SMILES: COCc1ccc2nc(-c3ccc4cc(-c5cc(F)c(C(F)(F)Oc6cc(F)c(F)c(F)c6)c(F)c5)ccc4c3)sc2c1
• InChI: InChI=1S/C32H18F7NO2S/c1-41-15-16-2-7-27-28(8-16)43-31(40-27)20-6-5-17-9-19(4-3-18(17)10-20)21-11-23(33)29(24(34)12-21)32(38,39)42-22-13-25(35)30(37)26(36)14-22/h2-14H,15H2,1H3
• InChIKey: PGWWDNGODHLKNJ-UHFFFAOYSA-N
• XLogP: 9.75
• TPSA: 31.35 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.55
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]naphthalen-2-yl]-6-(methoxymethyl)-1,3-benzothiazole?

The IUPAC name of 2-[6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]naphthalen-2-yl]-6-(methoxymethyl)-1,3-benzothiazole (CID 146335084) is 2-[6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]naphthalen-2-yl]-6-(methoxymethyl)-1,3-benzothiazole.

What is the SMILES notation for 2-[6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]naphthalen-2-yl]-6-(methoxymethyl)-1,3-benzothiazole?

The canonical SMILES for 2-[6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]naphthalen-2-yl]-6-(methoxymethyl)-1,3-benzothiazole is COCc1ccc2nc(-c3ccc4cc(-c5cc(F)c(C(F)(F)Oc6cc(F)c(F)c(F)c6)c(F)c5)ccc4c3)sc2c1.

What is the InChIKey of 2-[6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]naphthalen-2-yl]-6-(methoxymethyl)-1,3-benzothiazole?

The InChIKey is PGWWDNGODHLKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18F7NO2S/c1-41-15-16-2-7-27-28(8-16)43-31(40-27)20-6-5-17-9-19(4-3-18(17)10-20)21-11-23(33)29(24(34)12-21)32(38,39)42-22-13-25(35)30(37)26(36)14-22/h2-14H,15H2,1H3.

What are the key properties of 2-[6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]naphthalen-2-yl]-6-(methoxymethyl)-1,3-benzothiazole?

2-[6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]naphthalen-2-yl]-6-(methoxymethyl)-1,3-benzothiazole has a molecular weight of 613.55 g/mol, XLogP of 9.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]naphthalen-2-yl]-6-(methoxymethyl)-1,3-benzothiazole is sourced from PubChem (CID 146335084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).