2-[6-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]methoxy]-5,7-difluoronaphthalen-2-yl]-6-methyl-1,3-benzothiazole

C32H16F9NO2S — CID 146335338

About 2-[6-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]methoxy]-5,7-difluoronaphthalen-2-yl]-6-methyl-1,3-benzothiazole

2-[6-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]methoxy]-5,7-difluoronaphthalen-2-yl]-6-methyl-1,3-benzothiazole (PubChem CID 146335338) has the molecular formula C32H16F9NO2S and a molecular weight of 649.53 g/mol. Its IUPAC name is 2-[6-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]methoxy]-5,7-difluoronaphthalen-2-yl]-6-methyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[6-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]methoxy]-5,7-difluoronaphthalen-2-yl]-6-methyl-1,3-benzothiazole
• PubChem CID: 146335338
• Molecular Formula: C32H16F9NO2S
• Molecular Weight: 649.53 g/mol
• Exact Mass: 649.08
• IUPAC Name: 2-[6-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]methoxy]-5,7-difluoronaphthalen-2-yl]-6-methyl-1,3-benzothiazole
• SMILES: Cc1ccc2nc(-c3ccc4c(F)c(OCc5cc(F)c(C(F)(F)Oc6cc(F)c(F)c(F)c6)c(F)c5)c(F)cc4c3)sc2c1
• InChI: InChI=1S/C32H16F9NO2S/c1-14-2-5-25-26(6-14)45-31(42-25)16-3-4-19-17(9-16)10-24(37)30(28(19)38)43-13-15-7-20(33)27(21(34)8-15)32(40,41)44-18-11-22(35)29(39)23(36)12-18/h2-12H,13H2,1H3
• InChIKey: XVOHUDGKMJFPCQ-UHFFFAOYSA-N
• XLogP: 10.11
• TPSA: 31.35 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.53
LogP ≤ 5	10.11
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]methoxy]-5,7-difluoronaphthalen-2-yl]-6-methyl-1,3-benzothiazole?

The IUPAC name of 2-[6-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]methoxy]-5,7-difluoronaphthalen-2-yl]-6-methyl-1,3-benzothiazole (CID 146335338) is 2-[6-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]methoxy]-5,7-difluoronaphthalen-2-yl]-6-methyl-1,3-benzothiazole.

What is the SMILES notation for 2-[6-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]methoxy]-5,7-difluoronaphthalen-2-yl]-6-methyl-1,3-benzothiazole?

The canonical SMILES for 2-[6-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]methoxy]-5,7-difluoronaphthalen-2-yl]-6-methyl-1,3-benzothiazole is Cc1ccc2nc(-c3ccc4c(F)c(OCc5cc(F)c(C(F)(F)Oc6cc(F)c(F)c(F)c6)c(F)c5)c(F)cc4c3)sc2c1.

What is the InChIKey of 2-[6-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]methoxy]-5,7-difluoronaphthalen-2-yl]-6-methyl-1,3-benzothiazole?

The InChIKey is XVOHUDGKMJFPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16F9NO2S/c1-14-2-5-25-26(6-14)45-31(42-25)16-3-4-19-17(9-16)10-24(37)30(28(19)38)43-13-15-7-20(33)27(21(34)8-15)32(40,41)44-18-11-22(35)29(39)23(36)12-18/h2-12H,13H2,1H3.

What are the key properties of 2-[6-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]methoxy]-5,7-difluoronaphthalen-2-yl]-6-methyl-1,3-benzothiazole?

2-[6-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]methoxy]-5,7-difluoronaphthalen-2-yl]-6-methyl-1,3-benzothiazole has a molecular weight of 649.53 g/mol, XLogP of 10.11, 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]methoxy]-5,7-difluoronaphthalen-2-yl]-6-methyl-1,3-benzothiazole is sourced from PubChem (CID 146335338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).