2-(3-chloro-4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1,3-thiazole

C35H28ClFN2O4S3 — CID 11319969

IUPAC2-(3-chloro-4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1,3-thiazole
SMILESCC(C)(c1cc(-c2cccc(-c3sc(-c4ccc(F)c(Cl)c4)nc3-c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C35H28ClFN2O4S3/c1-35(2,46(4,42)43)26-18-23-9-6-16-38-31(23)28(20-26)22-7-5-8-24(17-22)33-32(21-10-13-27(14-11-21)45(3,40)41)39-34(44-33)25-12-15-30(37)29(36)19-25/h5-20H,1-4H3
InChIKeyRWJIEFYLXKWRRV-UHFFFAOYSA-N
MW691.27 g/mol
LogP8.84
Rot. Bonds7

About 2-(3-chloro-4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1,3-thiazole

2-(3-chloro-4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1,3-thiazole (PubChem CID 11319969) has the molecular formula C35H28ClFN2O4S3 and a molecular weight of 691.27 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1,3-thiazole
PubChem CID11319969
Molecular FormulaC35H28ClFN2O4S3
Molecular Weight691.27 g/mol
Exact Mass690.09
IUPAC Name2-(3-chloro-4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1,3-thiazole
SMILESCC(C)(c1cc(-c2cccc(-c3sc(-c4ccc(F)c(Cl)c4)nc3-c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C35H28ClFN2O4S3/c1-35(2,46(4,42)43)26-18-23-9-6-16-38-31(23)28(20-26)22-7-5-8-24(17-22)33-32(21-10-13-27(14-11-21)45(3,40)41)39-34(44-33)25-12-15-30(37)29(36)19-25/h5-20H,1-4H3
InChIKeyRWJIEFYLXKWRRV-UHFFFAOYSA-N
XLogP8.84
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.27
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1,3-thiazole?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1,3-thiazole (CID 11319969) is 2-(3-chloro-4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1,3-thiazole.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1,3-thiazole?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1,3-thiazole is CC(C)(c1cc(-c2cccc(-c3sc(-c4ccc(F)c(Cl)c4)nc3-c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1,3-thiazole?
The InChIKey is RWJIEFYLXKWRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28ClFN2O4S3/c1-35(2,46(4,42)43)26-18-23-9-6-16-38-31(23)28(20-26)22-7-5-8-24(17-22)33-32(21-10-13-27(14-11-21)45(3,40)41)39-34(44-33)25-12-15-30(37)29(36)19-25/h5-20H,1-4H3.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1,3-thiazole?
2-(3-chloro-4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1,3-thiazole has a molecular weight of 691.27 g/mol, XLogP of 8.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1,3-thiazole is sourced from PubChem (CID 11319969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).