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

C29H17F8NOS — CID 146335025

IUPAC2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-propyl-1,3-benzothiazole
SMILESCCCc1ccc2nc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)sc2c1
InChIInChI=1S/C29H17F8NOS/c1-2-3-14-4-7-24-25(8-14)40-28(38-24)15-5-6-18(19(30)9-15)16-10-20(31)26(21(32)11-16)29(36,37)39-17-12-22(33)27(35)23(34)13-17/h4-13H,2-3H2,1H3
InChIKeyQUGIFPIFMVBTOZ-UHFFFAOYSA-N
MW579.51 g/mol
LogP9.55
Rot. Bonds7

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

2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-propyl-1,3-benzothiazole (PubChem CID 146335025) has the molecular formula C29H17F8NOS and a molecular weight of 579.51 g/mol. Its IUPAC name is 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-propyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-propyl-1,3-benzothiazole
PubChem CID146335025
Molecular FormulaC29H17F8NOS
Molecular Weight579.51 g/mol
Exact Mass579.09
IUPAC Name2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-propyl-1,3-benzothiazole
SMILESCCCc1ccc2nc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)sc2c1
InChIInChI=1S/C29H17F8NOS/c1-2-3-14-4-7-24-25(8-14)40-28(38-24)15-5-6-18(19(30)9-15)16-10-20(31)26(21(32)11-16)29(36,37)39-17-12-22(33)27(35)23(34)13-17/h4-13H,2-3H2,1H3
InChIKeyQUGIFPIFMVBTOZ-UHFFFAOYSA-N
XLogP9.55
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.51
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-propyl-1,3-benzothiazole?
The IUPAC name of 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-propyl-1,3-benzothiazole (CID 146335025) is 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-propyl-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-propyl-1,3-benzothiazole?
The canonical SMILES for 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-propyl-1,3-benzothiazole is CCCc1ccc2nc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)sc2c1.
What is the InChIKey of 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-propyl-1,3-benzothiazole?
The InChIKey is QUGIFPIFMVBTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17F8NOS/c1-2-3-14-4-7-24-25(8-14)40-28(38-24)15-5-6-18(19(30)9-15)16-10-20(31)26(21(32)11-16)29(36,37)39-17-12-22(33)27(35)23(34)13-17/h4-13H,2-3H2,1H3.
What are the key properties of 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-propyl-1,3-benzothiazole?
2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-propyl-1,3-benzothiazole has a molecular weight of 579.51 g/mol, XLogP of 9.55, 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-propyl-1,3-benzothiazole is sourced from PubChem (CID 146335025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).