2-[(1S)-1-(5-bromothiophen-2-yl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one

C11H10BrF3N2OS2 — CID 135611014

IUPAC2-[(1S)-1-(5-bromothiophen-2-yl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one
SMILESC[C@H](/N=C1\NC(=O)C(C)(C(F)(F)F)S1)c1ccc(Br)s1
InChIInChI=1S/C11H10BrF3N2OS2/c1-5(6-3-4-7(12)19-6)16-9-17-8(18)10(2,20-9)11(13,14)15/h3-5H,1-2H3,(H,16,17,18)/t5-,10?/m0/s1
InChIKeyRGYIHJGKQHOBPJ-FPVSGXLUSA-N
MW387.25 g/mol
LogP4.11
Rot. Bonds2

About 2-[(1S)-1-(5-bromothiophen-2-yl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one

2-[(1S)-1-(5-bromothiophen-2-yl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one (PubChem CID 135611014) has the molecular formula C11H10BrF3N2OS2 and a molecular weight of 387.25 g/mol. Its IUPAC name is 2-[(1S)-1-(5-bromothiophen-2-yl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-(5-bromothiophen-2-yl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one
PubChem CID135611014
Molecular FormulaC11H10BrF3N2OS2
Molecular Weight387.25 g/mol
Exact Mass385.94
IUPAC Name2-[(1S)-1-(5-bromothiophen-2-yl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one
SMILESC[C@H](/N=C1\NC(=O)C(C)(C(F)(F)F)S1)c1ccc(Br)s1
InChIInChI=1S/C11H10BrF3N2OS2/c1-5(6-3-4-7(12)19-6)16-9-17-8(18)10(2,20-9)11(13,14)15/h3-5H,1-2H3,(H,16,17,18)/t5-,10?/m0/s1
InChIKeyRGYIHJGKQHOBPJ-FPVSGXLUSA-N
XLogP4.11
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.25
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(5-bromothiophen-2-yl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-[(1S)-1-(5-bromothiophen-2-yl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one (CID 135611014) is 2-[(1S)-1-(5-bromothiophen-2-yl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[(1S)-1-(5-bromothiophen-2-yl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[(1S)-1-(5-bromothiophen-2-yl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one is C[C@H](/N=C1\NC(=O)C(C)(C(F)(F)F)S1)c1ccc(Br)s1.
What is the InChIKey of 2-[(1S)-1-(5-bromothiophen-2-yl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one?
The InChIKey is RGYIHJGKQHOBPJ-FPVSGXLUSA-N. The full InChI is InChI=1S/C11H10BrF3N2OS2/c1-5(6-3-4-7(12)19-6)16-9-17-8(18)10(2,20-9)11(13,14)15/h3-5H,1-2H3,(H,16,17,18)/t5-,10?/m0/s1.
What are the key properties of 2-[(1S)-1-(5-bromothiophen-2-yl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one?
2-[(1S)-1-(5-bromothiophen-2-yl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one has a molecular weight of 387.25 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(5-bromothiophen-2-yl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135611014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).