1-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone

C18H16BrClFNO2S — CID 122329981

IUPAC1-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone
SMILESCOc1ccc(C2SCCN2C(=O)Cc2c(F)cccc2Cl)cc1Br
InChIInChI=1S/C18H16BrClFNO2S/c1-24-16-6-5-11(9-13(16)19)18-22(7-8-25-18)17(23)10-12-14(20)3-2-4-15(12)21/h2-6,9,18H,7-8,10H2,1H3
InChIKeyHJXAXZCDLWNDRF-UHFFFAOYSA-N
MW444.75 g/mol
LogP5.07
Rot. Bonds4

About 1-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone

1-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone (PubChem CID 122329981) has the molecular formula C18H16BrClFNO2S and a molecular weight of 444.75 g/mol. Its IUPAC name is 1-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone
PubChem CID122329981
Molecular FormulaC18H16BrClFNO2S
Molecular Weight444.75 g/mol
Exact Mass442.98
IUPAC Name1-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone
SMILESCOc1ccc(C2SCCN2C(=O)Cc2c(F)cccc2Cl)cc1Br
InChIInChI=1S/C18H16BrClFNO2S/c1-24-16-6-5-11(9-13(16)19)18-22(7-8-25-18)17(23)10-12-14(20)3-2-4-15(12)21/h2-6,9,18H,7-8,10H2,1H3
InChIKeyHJXAXZCDLWNDRF-UHFFFAOYSA-N
XLogP5.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.75
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(2,3,4-trifluorophenyl)methanone
CID 122329922
(E)-1-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 122329964
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
1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-2-(2-chlorophenyl)ethanone
CID 122330084
1-[2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2-(4-methoxyphenyl)ethanone
CID 122345649
(2R)-2-(3-bromo-4-fluorophenyl)-N-(2-methoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 99986077
2-(2-chloro-6-fluorophenyl)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 42905411
N-[3,5-bis(trifluoromethyl)phenyl]-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 122329874
1-[2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2-(1-methylindol-3-yl)ethanone
CID 122345740
1-[(2R)-2-(3-fluorophenyl)-1,3-thiazolidin-3-yl]-2-(4-methoxyphenyl)ethanone
CID 7218707
3-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one
CID 4589668

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone?
The IUPAC name of 1-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone (CID 122329981) is 1-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone.
What is the SMILES notation for 1-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone?
The canonical SMILES for 1-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone is COc1ccc(C2SCCN2C(=O)Cc2c(F)cccc2Cl)cc1Br.
What is the InChIKey of 1-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone?
The InChIKey is HJXAXZCDLWNDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClFNO2S/c1-24-16-6-5-11(9-13(16)19)18-22(7-8-25-18)17(23)10-12-14(20)3-2-4-15(12)21/h2-6,9,18H,7-8,10H2,1H3.
What are the key properties of 1-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone?
1-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone has a molecular weight of 444.75 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone is sourced from PubChem (CID 122329981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).