2-(5-bromo-2-methoxyphenyl)-3-(3,3,3-trifluoropropylsulfonyl)-1,3-thiazolidine

C13H15BrF3NO3S2 — CID 122330200

IUPAC2-(5-bromo-2-methoxyphenyl)-3-(3,3,3-trifluoropropylsulfonyl)-1,3-thiazolidine
SMILESCOc1ccc(Br)cc1C1SCCN1S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C13H15BrF3NO3S2/c1-21-11-3-2-9(14)8-10(11)12-18(5-6-22-12)23(19,20)7-4-13(15,16)17/h2-3,8,12H,4-7H2,1H3
InChIKeyNYINMDOLBAWBFF-UHFFFAOYSA-N
MW434.30 g/mol
LogP3.79
Rot. Bonds5

About 2-(5-bromo-2-methoxyphenyl)-3-(3,3,3-trifluoropropylsulfonyl)-1,3-thiazolidine

2-(5-bromo-2-methoxyphenyl)-3-(3,3,3-trifluoropropylsulfonyl)-1,3-thiazolidine (PubChem CID 122330200) has the molecular formula C13H15BrF3NO3S2 and a molecular weight of 434.30 g/mol. Its IUPAC name is 2-(5-bromo-2-methoxyphenyl)-3-(3,3,3-trifluoropropylsulfonyl)-1,3-thiazolidine.

Molecular Properties

Compound Name2-(5-bromo-2-methoxyphenyl)-3-(3,3,3-trifluoropropylsulfonyl)-1,3-thiazolidine
PubChem CID122330200
Molecular FormulaC13H15BrF3NO3S2
Molecular Weight434.30 g/mol
Exact Mass432.96
IUPAC Name2-(5-bromo-2-methoxyphenyl)-3-(3,3,3-trifluoropropylsulfonyl)-1,3-thiazolidine
SMILESCOc1ccc(Br)cc1C1SCCN1S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C13H15BrF3NO3S2/c1-21-11-3-2-9(14)8-10(11)12-18(5-6-22-12)23(19,20)7-4-13(15,16)17/h2-3,8,12H,4-7H2,1H3
InChIKeyNYINMDOLBAWBFF-UHFFFAOYSA-N
XLogP3.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.30
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methoxyphenyl)-3-(3,3,3-trifluoropropylsulfonyl)-1,3-thiazolidine?
The IUPAC name of 2-(5-bromo-2-methoxyphenyl)-3-(3,3,3-trifluoropropylsulfonyl)-1,3-thiazolidine (CID 122330200) is 2-(5-bromo-2-methoxyphenyl)-3-(3,3,3-trifluoropropylsulfonyl)-1,3-thiazolidine.
What is the SMILES notation for 2-(5-bromo-2-methoxyphenyl)-3-(3,3,3-trifluoropropylsulfonyl)-1,3-thiazolidine?
The canonical SMILES for 2-(5-bromo-2-methoxyphenyl)-3-(3,3,3-trifluoropropylsulfonyl)-1,3-thiazolidine is COc1ccc(Br)cc1C1SCCN1S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of 2-(5-bromo-2-methoxyphenyl)-3-(3,3,3-trifluoropropylsulfonyl)-1,3-thiazolidine?
The InChIKey is NYINMDOLBAWBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO3S2/c1-21-11-3-2-9(14)8-10(11)12-18(5-6-22-12)23(19,20)7-4-13(15,16)17/h2-3,8,12H,4-7H2,1H3.
What are the key properties of 2-(5-bromo-2-methoxyphenyl)-3-(3,3,3-trifluoropropylsulfonyl)-1,3-thiazolidine?
2-(5-bromo-2-methoxyphenyl)-3-(3,3,3-trifluoropropylsulfonyl)-1,3-thiazolidine has a molecular weight of 434.30 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methoxyphenyl)-3-(3,3,3-trifluoropropylsulfonyl)-1,3-thiazolidine is sourced from PubChem (CID 122330200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).