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

C31H18F9NO2S — CID 146335046

IUPAC6-(4-but-3-enylphenyl)-2-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-benzothiazole
SMILESC=CCCc1ccc(-c2ccc3nc(C(F)(F)Oc4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)sc3c2)cc1
InChIInChI=1S/C31H18F9NO2S/c1-2-3-4-16-5-7-17(8-6-16)18-9-10-25-26(11-18)44-29(41-25)31(39,40)43-19-12-21(32)27(22(33)13-19)30(37,38)42-20-14-23(34)28(36)24(35)15-20/h2,5-15H,1,3-4H2
InChIKeyGGHVMUNYSUTTRO-UHFFFAOYSA-N
MW639.54 g/mol
LogP10.03
Rot. Bonds10

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

6-(4-but-3-enylphenyl)-2-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-benzothiazole (PubChem CID 146335046) has the molecular formula C31H18F9NO2S and a molecular weight of 639.54 g/mol. Its IUPAC name is 6-(4-but-3-enylphenyl)-2-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-(4-but-3-enylphenyl)-2-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-benzothiazole
PubChem CID146335046
Molecular FormulaC31H18F9NO2S
Molecular Weight639.54 g/mol
Exact Mass639.09
IUPAC Name6-(4-but-3-enylphenyl)-2-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-benzothiazole
SMILESC=CCCc1ccc(-c2ccc3nc(C(F)(F)Oc4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)sc3c2)cc1
InChIInChI=1S/C31H18F9NO2S/c1-2-3-4-16-5-7-17(8-6-16)18-9-10-25-26(11-18)44-29(41-25)31(39,40)43-19-12-21(32)27(22(33)13-19)30(37,38)42-20-14-23(34)28(36)24(35)15-20/h2,5-15H,1,3-4H2
InChIKeyGGHVMUNYSUTTRO-UHFFFAOYSA-N
XLogP10.03
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.54
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-but-3-enylphenyl)-2-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-benzothiazole?
The IUPAC name of 6-(4-but-3-enylphenyl)-2-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-benzothiazole (CID 146335046) is 6-(4-but-3-enylphenyl)-2-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-benzothiazole.
What is the SMILES notation for 6-(4-but-3-enylphenyl)-2-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-benzothiazole?
The canonical SMILES for 6-(4-but-3-enylphenyl)-2-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-benzothiazole is C=CCCc1ccc(-c2ccc3nc(C(F)(F)Oc4cc(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-difluorophenoxy]-difluoromethyl]-1,3-benzothiazole?
The InChIKey is GGHVMUNYSUTTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18F9NO2S/c1-2-3-4-16-5-7-17(8-6-16)18-9-10-25-26(11-18)44-29(41-25)31(39,40)43-19-12-21(32)27(22(33)13-19)30(37,38)42-20-14-23(34)28(36)24(35)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-difluorophenoxy]-difluoromethyl]-1,3-benzothiazole?
6-(4-but-3-enylphenyl)-2-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-benzothiazole has a molecular weight of 639.54 g/mol, XLogP of 10.03, 10 rotatable bonds, 0 hydrogen bond donors, and 4 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-difluorophenoxy]-difluoromethyl]-1,3-benzothiazole is sourced from PubChem (CID 146335046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).