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

C30H18F7NOS — CID 146335315

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

6-(4-but-3-enylphenyl)-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-benzothiazole (PubChem CID 146335315) has the molecular formula C30H18F7NOS and a molecular weight of 573.53 g/mol. Its IUPAC name is 6-(4-but-3-enylphenyl)-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 6-(4-but-3-enylphenyl)-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-benzothiazole
• PubChem CID: 146335315
• Molecular Formula: C30H18F7NOS
• Molecular Weight: 573.53 g/mol
• Exact Mass: 573.10
• IUPAC Name: 6-(4-but-3-enylphenyl)-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-benzothiazole
• SMILES: C=CCCc1ccc(-c2ccc3nc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)sc3c2)cc1
• InChI: InChI=1S/C30H18F7NOS/c1-2-3-4-16-5-7-17(8-6-16)18-9-10-25-26(13-18)40-29(38-25)19-11-21(31)27(22(32)12-19)30(36,37)39-20-14-23(33)28(35)24(34)15-20/h2,5-15H,1,3-4H2
• InChIKey: FFWSLTJDADRDCO-UHFFFAOYSA-N
• XLogP: 9.57
• TPSA: 22.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.53
LogP ≤ 5	9.57
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 6-(4-but-3-enylphenyl)-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-benzothiazole?

The IUPAC name of 6-(4-but-3-enylphenyl)-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-benzothiazole (CID 146335315) is 6-(4-but-3-enylphenyl)-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-benzothiazole.

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

The canonical SMILES for 6-(4-but-3-enylphenyl)-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-benzothiazole is C=CCCc1ccc(-c2ccc3nc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)sc3c2)cc1.

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

The InChIKey is FFWSLTJDADRDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18F7NOS/c1-2-3-4-16-5-7-17(8-6-16)18-9-10-25-26(13-18)40-29(38-25)19-11-21(31)27(22(32)12-19)30(36,37)39-20-14-23(33)28(35)24(34)15-20/h2,5-15H,1,3-4H2.

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

6-(4-but-3-enylphenyl)-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-benzothiazole has a molecular weight of 573.53 g/mol, XLogP of 9.57, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-but-3-enylphenyl)-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-benzothiazole is sourced from PubChem (CID 146335315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).