2-[(Z)-2-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazole

C30H19F7N2O2S2 — CID 59896968

IUPAC2-[(Z)-2-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazole
SMILESCS(=O)(=O)c1ccc(/C(=C/c2cccc(-c3cc(C(F)(C(F)(F)F)C(F)(F)F)cc4cccnc34)c2)c2nccs2)cc1
InChIInChI=1S/C30H19F7N2O2S2/c1-43(40,41)23-9-7-19(8-10-23)25(27-39-12-13-42-27)15-18-4-2-5-20(14-18)24-17-22(16-21-6-3-11-38-26(21)24)28(31,29(32,33)34)30(35,36)37/h2-17H,1H3/b25-15-
InChIKeyFJMGMGIAMQJPKZ-MYYYXRDXSA-N
MW636.61 g/mol
LogP8.64
Rot. Bonds6

About 2-[(Z)-2-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazole

2-[(Z)-2-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazole (PubChem CID 59896968) has the molecular formula C30H19F7N2O2S2 and a molecular weight of 636.61 g/mol. Its IUPAC name is 2-[(Z)-2-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(Z)-2-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazole
PubChem CID59896968
Molecular FormulaC30H19F7N2O2S2
Molecular Weight636.61 g/mol
Exact Mass636.08
IUPAC Name2-[(Z)-2-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazole
SMILESCS(=O)(=O)c1ccc(/C(=C/c2cccc(-c3cc(C(F)(C(F)(F)F)C(F)(F)F)cc4cccnc34)c2)c2nccs2)cc1
InChIInChI=1S/C30H19F7N2O2S2/c1-43(40,41)23-9-7-19(8-10-23)25(27-39-12-13-42-27)15-18-4-2-5-20(14-18)24-17-22(16-21-6-3-11-38-26(21)24)28(31,29(32,33)34)30(35,36)37/h2-17H,1H3/b25-15-
InChIKeyFJMGMGIAMQJPKZ-MYYYXRDXSA-N
XLogP8.64
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.61
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazole?
The IUPAC name of 2-[(Z)-2-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazole (CID 59896968) is 2-[(Z)-2-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazole.
What is the SMILES notation for 2-[(Z)-2-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazole?
The canonical SMILES for 2-[(Z)-2-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazole is CS(=O)(=O)c1ccc(/C(=C/c2cccc(-c3cc(C(F)(C(F)(F)F)C(F)(F)F)cc4cccnc34)c2)c2nccs2)cc1.
What is the InChIKey of 2-[(Z)-2-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazole?
The InChIKey is FJMGMGIAMQJPKZ-MYYYXRDXSA-N. The full InChI is InChI=1S/C30H19F7N2O2S2/c1-43(40,41)23-9-7-19(8-10-23)25(27-39-12-13-42-27)15-18-4-2-5-20(14-18)24-17-22(16-21-6-3-11-38-26(21)24)28(31,29(32,33)34)30(35,36)37/h2-17H,1H3/b25-15-.
What are the key properties of 2-[(Z)-2-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazole?
2-[(Z)-2-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazole has a molecular weight of 636.61 g/mol, XLogP of 8.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazole is sourced from PubChem (CID 59896968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).