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

C30H25FN2O2S2 — CID 59896979

IUPAC2-[(Z)-2-[3-[6-(2-fluoropropan-2-yl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazole
SMILESCC(C)(F)c1cc(-c2cccc(/C=C(/c3ccc(S(C)(=O)=O)cc3)c3nccs3)c2)c2ncccc2c1
InChIInChI=1S/C30H25FN2O2S2/c1-30(2,31)24-18-23-8-5-13-32-28(23)26(19-24)22-7-4-6-20(16-22)17-27(29-33-14-15-36-29)21-9-11-25(12-10-21)37(3,34)35/h4-19H,1-3H3/b27-17-
InChIKeyZHUKZIKYPQUFIO-PKAZHMFMSA-N
MW528.67 g/mol
LogP7.56
Rot. Bonds6

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

2-[(Z)-2-[3-[6-(2-fluoropropan-2-yl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazole (PubChem CID 59896979) has the molecular formula C30H25FN2O2S2 and a molecular weight of 528.67 g/mol. Its IUPAC name is 2-[(Z)-2-[3-[6-(2-fluoropropan-2-yl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(Z)-2-[3-[6-(2-fluoropropan-2-yl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazole
PubChem CID59896979
Molecular FormulaC30H25FN2O2S2
Molecular Weight528.67 g/mol
Exact Mass528.13
IUPAC Name2-[(Z)-2-[3-[6-(2-fluoropropan-2-yl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazole
SMILESCC(C)(F)c1cc(-c2cccc(/C=C(/c3ccc(S(C)(=O)=O)cc3)c3nccs3)c2)c2ncccc2c1
InChIInChI=1S/C30H25FN2O2S2/c1-30(2,31)24-18-23-8-5-13-32-28(23)26(19-24)22-7-4-6-20(16-22)17-27(29-33-14-15-36-29)21-9-11-25(12-10-21)37(3,34)35/h4-19H,1-3H3/b27-17-
InChIKeyZHUKZIKYPQUFIO-PKAZHMFMSA-N
XLogP7.56
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.67
LogP ≤ 57.56
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-(2-fluoropropan-2-yl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazole?
The IUPAC name of 2-[(Z)-2-[3-[6-(2-fluoropropan-2-yl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazole (CID 59896979) is 2-[(Z)-2-[3-[6-(2-fluoropropan-2-yl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazole.
What is the SMILES notation for 2-[(Z)-2-[3-[6-(2-fluoropropan-2-yl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazole?
The canonical SMILES for 2-[(Z)-2-[3-[6-(2-fluoropropan-2-yl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazole is CC(C)(F)c1cc(-c2cccc(/C=C(/c3ccc(S(C)(=O)=O)cc3)c3nccs3)c2)c2ncccc2c1.
What is the InChIKey of 2-[(Z)-2-[3-[6-(2-fluoropropan-2-yl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazole?
The InChIKey is ZHUKZIKYPQUFIO-PKAZHMFMSA-N. The full InChI is InChI=1S/C30H25FN2O2S2/c1-30(2,31)24-18-23-8-5-13-32-28(23)26(19-24)22-7-4-6-20(16-22)17-27(29-33-14-15-36-29)21-9-11-25(12-10-21)37(3,34)35/h4-19H,1-3H3/b27-17-.
What are the key properties of 2-[(Z)-2-[3-[6-(2-fluoropropan-2-yl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazole?
2-[(Z)-2-[3-[6-(2-fluoropropan-2-yl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazole has a molecular weight of 528.67 g/mol, XLogP of 7.56, 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-(2-fluoropropan-2-yl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazole is sourced from PubChem (CID 59896979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).