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

C17H13BrF3NO2S — CID 122329922

IUPAC[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(2,3,4-trifluorophenyl)methanone
SMILESCOc1ccc(C2SCCN2C(=O)c2ccc(F)c(F)c2F)cc1Br
InChIInChI=1S/C17H13BrF3NO2S/c1-24-13-5-2-9(8-11(13)18)17-22(6-7-25-17)16(23)10-3-4-12(19)15(21)14(10)20/h2-5,8,17H,6-7H2,1H3
InChIKeyGSOVSWLBGLIXFU-UHFFFAOYSA-N
MW432.26 g/mol
LogP4.76
Rot. Bonds3

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

[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(2,3,4-trifluorophenyl)methanone (PubChem CID 122329922) has the molecular formula C17H13BrF3NO2S and a molecular weight of 432.26 g/mol. Its IUPAC name is [2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(2,3,4-trifluorophenyl)methanone.

Molecular Properties

Compound Name[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(2,3,4-trifluorophenyl)methanone
PubChem CID122329922
Molecular FormulaC17H13BrF3NO2S
Molecular Weight432.26 g/mol
Exact Mass430.98
IUPAC Name[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(2,3,4-trifluorophenyl)methanone
SMILESCOc1ccc(C2SCCN2C(=O)c2ccc(F)c(F)c2F)cc1Br
InChIInChI=1S/C17H13BrF3NO2S/c1-24-13-5-2-9(8-11(13)18)17-22(6-7-25-17)16(23)10-3-4-12(19)15(21)14(10)20/h2-5,8,17H,6-7H2,1H3
InChIKeyGSOVSWLBGLIXFU-UHFFFAOYSA-N
XLogP4.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.26
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-(2,3,4-trifluorophenyl)methanone
CID 122330126
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-(trifluoromethoxy)phenyl]methanone
CID 122329915
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
(E)-1-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 122329964
[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-(3-bromo-4-fluorophenyl)-N-(2-methoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 99986077
[2-(4-methylphenyl)-1,3-thiazolidin-3-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone
CID 122330469
N-[3,5-bis(trifluoromethyl)phenyl]-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 122329874
2-(3-bromo-4-methoxyphenyl)-N-(3-methoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 45153968

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(2,3,4-trifluorophenyl)methanone?
The IUPAC name of [2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(2,3,4-trifluorophenyl)methanone (CID 122329922) is [2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(2,3,4-trifluorophenyl)methanone.
What is the SMILES notation for [2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(2,3,4-trifluorophenyl)methanone?
The canonical SMILES for [2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(2,3,4-trifluorophenyl)methanone is COc1ccc(C2SCCN2C(=O)c2ccc(F)c(F)c2F)cc1Br.
What is the InChIKey of [2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(2,3,4-trifluorophenyl)methanone?
The InChIKey is GSOVSWLBGLIXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF3NO2S/c1-24-13-5-2-9(8-11(13)18)17-22(6-7-25-17)16(23)10-3-4-12(19)15(21)14(10)20/h2-5,8,17H,6-7H2,1H3.
What are the key properties of [2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(2,3,4-trifluorophenyl)methanone?
[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(2,3,4-trifluorophenyl)methanone has a molecular weight of 432.26 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(2,3,4-trifluorophenyl)methanone is sourced from PubChem (CID 122329922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).