2-[5-methyl-2-[3-[5-methyl-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-7-(trifluoromethylsulfonyloxy)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C33H34F3NO7S2 — CID 118310957

IUPAC2-[5-methyl-2-[3-[5-methyl-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-7-(trifluoromethylsulfonyloxy)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESC=CC[C@H](C)Oc1ccc(C)cc1-c1cccc(-c2nc3cc(C)c(C(OC(C)(C)C)C(=O)O)c(OS(=O)(=O)C(F)(F)F)c3s2)c1
InChIInChI=1S/C33H34F3NO7S2/c1-8-10-20(4)42-25-14-13-18(2)15-23(25)21-11-9-12-22(17-21)30-37-24-16-19(3)26(28(31(38)39)43-32(5,6)7)27(29(24)45-30)44-46(40,41)33(34,35)36/h8-9,11-17,20,28H,1,10H2,2-7H3,(H,38,39)/t20-,28?/m0/s1
InChIKeyJGIWKKNFBVGPAI-CQHAJPFMSA-N
MW677.76 g/mol
LogP8.76
Rot. Bonds11

About 2-[5-methyl-2-[3-[5-methyl-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-7-(trifluoromethylsulfonyloxy)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-methyl-2-[3-[5-methyl-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-7-(trifluoromethylsulfonyloxy)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118310957) has the molecular formula C33H34F3NO7S2 and a molecular weight of 677.76 g/mol. Its IUPAC name is 2-[5-methyl-2-[3-[5-methyl-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-7-(trifluoromethylsulfonyloxy)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[5-methyl-2-[3-[5-methyl-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-7-(trifluoromethylsulfonyloxy)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118310957
Molecular FormulaC33H34F3NO7S2
Molecular Weight677.76 g/mol
Exact Mass677.17
IUPAC Name2-[5-methyl-2-[3-[5-methyl-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-7-(trifluoromethylsulfonyloxy)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESC=CC[C@H](C)Oc1ccc(C)cc1-c1cccc(-c2nc3cc(C)c(C(OC(C)(C)C)C(=O)O)c(OS(=O)(=O)C(F)(F)F)c3s2)c1
InChIInChI=1S/C33H34F3NO7S2/c1-8-10-20(4)42-25-14-13-18(2)15-23(25)21-11-9-12-22(17-21)30-37-24-16-19(3)26(28(31(38)39)43-32(5,6)7)27(29(24)45-30)44-46(40,41)33(34,35)36/h8-9,11-17,20,28H,1,10H2,2-7H3,(H,38,39)/t20-,28?/m0/s1
InChIKeyJGIWKKNFBVGPAI-CQHAJPFMSA-N
XLogP8.76
TPSA112.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.76
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-2-[3-[5-methyl-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-7-(trifluoromethylsulfonyloxy)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[5-methyl-2-[3-[5-methyl-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-7-(trifluoromethylsulfonyloxy)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118310957) is 2-[5-methyl-2-[3-[5-methyl-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-7-(trifluoromethylsulfonyloxy)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[5-methyl-2-[3-[5-methyl-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-7-(trifluoromethylsulfonyloxy)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[5-methyl-2-[3-[5-methyl-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-7-(trifluoromethylsulfonyloxy)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is C=CC[C@H](C)Oc1ccc(C)cc1-c1cccc(-c2nc3cc(C)c(C(OC(C)(C)C)C(=O)O)c(OS(=O)(=O)C(F)(F)F)c3s2)c1.
What is the InChIKey of 2-[5-methyl-2-[3-[5-methyl-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-7-(trifluoromethylsulfonyloxy)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is JGIWKKNFBVGPAI-CQHAJPFMSA-N. The full InChI is InChI=1S/C33H34F3NO7S2/c1-8-10-20(4)42-25-14-13-18(2)15-23(25)21-11-9-12-22(17-21)30-37-24-16-19(3)26(28(31(38)39)43-32(5,6)7)27(29(24)45-30)44-46(40,41)33(34,35)36/h8-9,11-17,20,28H,1,10H2,2-7H3,(H,38,39)/t20-,28?/m0/s1.
What are the key properties of 2-[5-methyl-2-[3-[5-methyl-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-7-(trifluoromethylsulfonyloxy)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[5-methyl-2-[3-[5-methyl-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-7-(trifluoromethylsulfonyloxy)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 677.76 g/mol, XLogP of 8.76, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-2-[3-[5-methyl-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-7-(trifluoromethylsulfonyloxy)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118310957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).