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

C25H19F5N2O2S — CID 146335055

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

2-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-pyridinyl]-6-(5-methyloxan-2-yl)-1,3-benzothiazole (PubChem CID 146335055) has the molecular formula C25H19F5N2O2S and a molecular weight of 506.50 g/mol. Its IUPAC name is 2-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-pyridinyl]-6-(5-methyloxan-2-yl)-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-pyridinyl]-6-(5-methyloxan-2-yl)-1,3-benzothiazole
• PubChem CID: 146335055
• Molecular Formula: C25H19F5N2O2S
• Molecular Weight: 506.50 g/mol
• Exact Mass: 506.11
• IUPAC Name: 2-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-pyridinyl]-6-(5-methyloxan-2-yl)-1,3-benzothiazole
• SMILES: CC1CCC(c2ccc3nc(-c4ccc(C(F)(F)Oc5cc(F)c(F)c(F)c5)nc4)sc3c2)OC1
• InChI: InChI=1S/C25H19F5N2O2S/c1-13-2-6-20(33-12-13)14-3-5-19-21(8-14)35-24(32-19)15-4-7-22(31-11-15)25(29,30)34-16-9-17(26)23(28)18(27)10-16/h3-5,7-11,13,20H,2,6,12H2,1H3
• InChIKey: SSJMQYXLCQSFKQ-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 44.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.50
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-pyridinyl]-6-(5-methyloxan-2-yl)-1,3-benzothiazole (CID 146335055) is 2-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-pyridinyl]-6-(5-methyloxan-2-yl)-1,3-benzothiazole.

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

The canonical SMILES for 2-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-pyridinyl]-6-(5-methyloxan-2-yl)-1,3-benzothiazole is CC1CCC(c2ccc3nc(-c4ccc(C(F)(F)Oc5cc(F)c(F)c(F)c5)nc4)sc3c2)OC1.

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

The InChIKey is SSJMQYXLCQSFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F5N2O2S/c1-13-2-6-20(33-12-13)14-3-5-19-21(8-14)35-24(32-19)15-4-7-22(31-11-15)25(29,30)34-16-9-17(26)23(28)18(27)10-16/h3-5,7-11,13,20H,2,6,12H2,1H3.

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

2-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-pyridinyl]-6-(5-methyloxan-2-yl)-1,3-benzothiazole has a molecular weight of 506.50 g/mol, XLogP of 7.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-pyridinyl]-6-(5-methyloxan-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 146335055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).