2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-(4-ethenylcyclohexyl)-1,3-benzothiazole

C34H23F8NOS — CID 146335543

About 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-(4-ethenylcyclohexyl)-1,3-benzothiazole

2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-(4-ethenylcyclohexyl)-1,3-benzothiazole (PubChem CID 146335543) has the molecular formula C34H23F8NOS and a molecular weight of 645.62 g/mol. Its IUPAC name is 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-(4-ethenylcyclohexyl)-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-(4-ethenylcyclohexyl)-1,3-benzothiazole
• PubChem CID: 146335543
• Molecular Formula: C34H23F8NOS
• Molecular Weight: 645.62 g/mol
• Exact Mass: 645.14
• IUPAC Name: 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-(4-ethenylcyclohexyl)-1,3-benzothiazole
• SMILES: C=CC1CCC(c2ccc3nc(-c4ccc(-c5cc(F)c(C(F)(F)Oc6cc(F)c(F)c(F)c6)c(F)c5)c(F)c4)sc3c2)CC1
• InChI: InChI=1S/C34H23F8NOS/c1-2-17-3-5-18(6-4-17)19-8-10-29-30(14-19)45-33(43-29)20-7-9-23(24(35)11-20)21-12-25(36)31(26(37)13-21)34(41,42)44-22-15-27(38)32(40)28(39)16-22/h2,7-18H,1,3-6H2
• InChIKey: LRWFWHUBJYAUMU-UHFFFAOYSA-N
• XLogP: 11.05
• TPSA: 22.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.62
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-(4-ethenylcyclohexyl)-1,3-benzothiazole (CID 146335543) is 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-(4-ethenylcyclohexyl)-1,3-benzothiazole.

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

The canonical SMILES for 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-(4-ethenylcyclohexyl)-1,3-benzothiazole is C=CC1CCC(c2ccc3nc(-c4ccc(-c5cc(F)c(C(F)(F)Oc6cc(F)c(F)c(F)c6)c(F)c5)c(F)c4)sc3c2)CC1.

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

The InChIKey is LRWFWHUBJYAUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23F8NOS/c1-2-17-3-5-18(6-4-17)19-8-10-29-30(14-19)45-33(43-29)20-7-9-23(24(35)11-20)21-12-25(36)31(26(37)13-21)34(41,42)44-22-15-27(38)32(40)28(39)16-22/h2,7-18H,1,3-6H2.

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

2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-(4-ethenylcyclohexyl)-1,3-benzothiazole has a molecular weight of 645.62 g/mol, XLogP of 11.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-(4-ethenylcyclohexyl)-1,3-benzothiazole is sourced from PubChem (CID 146335543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).