6-[5-(1,3-difluoro-6-methylnaphthalen-2-yl)-2-pyridinyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole

C30H15F7N2OS — CID 146335313

About 6-[5-(1,3-difluoro-6-methylnaphthalen-2-yl)-2-pyridinyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole

6-[5-(1,3-difluoro-6-methylnaphthalen-2-yl)-2-pyridinyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole (PubChem CID 146335313) has the molecular formula C30H15F7N2OS and a molecular weight of 584.52 g/mol. Its IUPAC name is 6-[5-(1,3-difluoro-6-methylnaphthalen-2-yl)-2-pyridinyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 6-[5-(1,3-difluoro-6-methylnaphthalen-2-yl)-2-pyridinyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole
• PubChem CID: 146335313
• Molecular Formula: C30H15F7N2OS
• Molecular Weight: 584.52 g/mol
• Exact Mass: 584.08
• IUPAC Name: 6-[5-(1,3-difluoro-6-methylnaphthalen-2-yl)-2-pyridinyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole
• SMILES: Cc1ccc2c(F)c(-c3ccc(-c4ccc5nc(C(F)(F)Oc6cc(F)c(F)c(F)c6)sc5c4)nc3)c(F)cc2c1
• InChI: InChI=1S/C30H15F7N2OS/c1-14-2-5-19-17(8-14)9-20(31)26(27(19)34)16-4-6-23(38-13-16)15-3-7-24-25(10-15)41-29(39-24)30(36,37)40-18-11-21(32)28(35)22(33)12-18/h2-13H,1H3
• InChIKey: XANFMPNRTXNJFM-UHFFFAOYSA-N
• XLogP: 9.31
• TPSA: 35.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.52
LogP ≤ 5	9.31
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 6-[5-(1,3-difluoro-6-methylnaphthalen-2-yl)-2-pyridinyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole?

The IUPAC name of 6-[5-(1,3-difluoro-6-methylnaphthalen-2-yl)-2-pyridinyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole (CID 146335313) is 6-[5-(1,3-difluoro-6-methylnaphthalen-2-yl)-2-pyridinyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole.

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

The canonical SMILES for 6-[5-(1,3-difluoro-6-methylnaphthalen-2-yl)-2-pyridinyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole is Cc1ccc2c(F)c(-c3ccc(-c4ccc5nc(C(F)(F)Oc6cc(F)c(F)c(F)c6)sc5c4)nc3)c(F)cc2c1.

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

The InChIKey is XANFMPNRTXNJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H15F7N2OS/c1-14-2-5-19-17(8-14)9-20(31)26(27(19)34)16-4-6-23(38-13-16)15-3-7-24-25(10-15)41-29(39-24)30(36,37)40-18-11-21(32)28(35)22(33)12-18/h2-13H,1H3.

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

6-[5-(1,3-difluoro-6-methylnaphthalen-2-yl)-2-pyridinyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole has a molecular weight of 584.52 g/mol, XLogP of 9.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(1,3-difluoro-6-methylnaphthalen-2-yl)-2-pyridinyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole is sourced from PubChem (CID 146335313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).