[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-[2-(trifluoromethoxy)phenyl]methanone

C18H15BrF3NO3S — CID 122329915

IUPAC[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-[2-(trifluoromethoxy)phenyl]methanone
SMILESCOc1ccc(C2SCCN2C(=O)c2ccccc2OC(F)(F)F)cc1Br
InChIInChI=1S/C18H15BrF3NO3S/c1-25-15-7-6-11(10-13(15)19)17-23(8-9-27-17)16(24)12-4-2-3-5-14(12)26-18(20,21)22/h2-7,10,17H,8-9H2,1H3
InChIKeyXLSPVIAHYHCBIF-UHFFFAOYSA-N
MW462.29 g/mol
LogP5.24
Rot. Bonds4

About [2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-[2-(trifluoromethoxy)phenyl]methanone

[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-[2-(trifluoromethoxy)phenyl]methanone (PubChem CID 122329915) has the molecular formula C18H15BrF3NO3S and a molecular weight of 462.29 g/mol. Its IUPAC name is [2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-[2-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-[2-(trifluoromethoxy)phenyl]methanone
PubChem CID122329915
Molecular FormulaC18H15BrF3NO3S
Molecular Weight462.29 g/mol
Exact Mass460.99
IUPAC Name[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-[2-(trifluoromethoxy)phenyl]methanone
SMILESCOc1ccc(C2SCCN2C(=O)c2ccccc2OC(F)(F)F)cc1Br
InChIInChI=1S/C18H15BrF3NO3S/c1-25-15-7-6-11(10-13(15)19)17-23(8-9-27-17)16(24)12-4-2-3-5-14(12)26-18(20,21)22/h2-7,10,17H,8-9H2,1H3
InChIKeyXLSPVIAHYHCBIF-UHFFFAOYSA-N
XLogP5.24
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.29
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]benzoic acid
CID 36687936
[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(2,3,4-trifluorophenyl)methanone
CID 122329922
[2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 122329725
3-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one
CID 4589668
2-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]-6-nitrobenzoic acid
CID 4063317
N-[3,5-bis(trifluoromethyl)phenyl]-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 122329874
[2-(difluoromethylsulfanyl)phenyl]-[2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
CID 122345707
2-(3-bromo-4-methoxyphenyl)-N-(3-methoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 45153968
[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(oxan-4-yl)methanone
CID 122329907
1-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 122329981
[(2R)-2-(2,4-difluorophenyl)-1,3-thiazolidin-3-yl]-(2-methoxyphenyl)methanone
CID 7418809
[2-(2,4-difluorophenyl)-1,3-thiazolidin-3-yl]-(2-methoxyphenyl)methanone
CID 4246927

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-[2-(trifluoromethoxy)phenyl]methanone (CID 122329915) is [2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-[2-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-[2-(trifluoromethoxy)phenyl]methanone is COc1ccc(C2SCCN2C(=O)c2ccccc2OC(F)(F)F)cc1Br.
What is the InChIKey of [2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The InChIKey is XLSPVIAHYHCBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF3NO3S/c1-25-15-7-6-11(10-13(15)19)17-23(8-9-27-17)16(24)12-4-2-3-5-14(12)26-18(20,21)22/h2-7,10,17H,8-9H2,1H3.
What are the key properties of [2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-[2-(trifluoromethoxy)phenyl]methanone?
[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-[2-(trifluoromethoxy)phenyl]methanone has a molecular weight of 462.29 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-[2-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 122329915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).