4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole

C19H15ClF3NO4S2 — CID 157469241

IUPAC4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole
SMILESCOc1ccc(-c2nc(-c3ccc(CS(=O)(=O)C(F)(F)F)cc3Cl)cs2)cc1OC
InChIInChI=1S/C19H15ClF3NO4S2/c1-27-16-6-4-12(8-17(16)28-2)18-24-15(9-29-18)13-5-3-11(7-14(13)20)10-30(25,26)19(21,22)23/h3-9H,10H2,1-2H3
InChIKeyBUVHETWYQXRNFQ-UHFFFAOYSA-N
MW477.91 g/mol
LogP5.58
Rot. Bonds6

About 4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole

4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole (PubChem CID 157469241) has the molecular formula C19H15ClF3NO4S2 and a molecular weight of 477.91 g/mol. Its IUPAC name is 4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole
PubChem CID157469241
Molecular FormulaC19H15ClF3NO4S2
Molecular Weight477.91 g/mol
Exact Mass477.01
IUPAC Name4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole
SMILESCOc1ccc(-c2nc(-c3ccc(CS(=O)(=O)C(F)(F)F)cc3Cl)cs2)cc1OC
InChIInChI=1S/C19H15ClF3NO4S2/c1-27-16-6-4-12(8-17(16)28-2)18-24-15(9-29-18)13-5-3-11(7-14(13)20)10-30(25,26)19(21,22)23/h3-9H,10H2,1-2H3
InChIKeyBUVHETWYQXRNFQ-UHFFFAOYSA-N
XLogP5.58
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.91
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-methoxy-4-(trifluoromethylsulfonylmethyl)phenyl]-2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazole
CID 162228432
4-[4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]-N-cyclopentylpyridin-2-amine
CID 159150920
4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(1H-indol-3-yl)-1,3-thiazole
CID 149367317
2-[4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]-5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazole
CID 157447165
2-(3,4-dimethoxyphenyl)-4-(2-methoxyphenyl)-1,3-thiazole
CID 9452291
N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]methanesulfonamide
CID 108780108
2-chloro-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]benzamide
CID 108749589
2-(3,4-dimethoxyphenyl)-4-phenyl-1,3-thiazole
CID 1147052
4-[3-bromo-2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(2-tert-butyl-4-pyridinyl)-1,3-thiazole
CID 147827394
1-(4-chlorophenyl)-3-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]urea
CID 108780113
4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 1483674
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-4,5-difluorobenzoate
CID 16528229

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole?
The IUPAC name of 4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole (CID 157469241) is 4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole?
The canonical SMILES for 4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole is COc1ccc(-c2nc(-c3ccc(CS(=O)(=O)C(F)(F)F)cc3Cl)cs2)cc1OC.
What is the InChIKey of 4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole?
The InChIKey is BUVHETWYQXRNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3NO4S2/c1-27-16-6-4-12(8-17(16)28-2)18-24-15(9-29-18)13-5-3-11(7-14(13)20)10-30(25,26)19(21,22)23/h3-9H,10H2,1-2H3.
What are the key properties of 4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole?
4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole has a molecular weight of 477.91 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 157469241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).