(5S)-2-(4-bromophenyl)imino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one

C17H12BrF3N2OS — CID 135912748

IUPAC(5S)-2-(4-bromophenyl)imino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\c2ccc(Br)cc2)S[C@H]1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H12BrF3N2OS/c18-12-4-6-13(7-5-12)22-16-23-15(24)14(25-16)9-10-2-1-3-11(8-10)17(19,20)21/h1-8,14H,9H2,(H,22,23,24)/t14-/m0/s1
InChIKeyOOLCNRYONYQPOM-AWEZNQCLSA-N
MW429.26 g/mol
LogP4.93
Rot. Bonds3

About (5S)-2-(4-bromophenyl)imino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one

(5S)-2-(4-bromophenyl)imino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one (PubChem CID 135912748) has the molecular formula C17H12BrF3N2OS and a molecular weight of 429.26 g/mol. Its IUPAC name is (5S)-2-(4-bromophenyl)imino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5S)-2-(4-bromophenyl)imino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
PubChem CID135912748
Molecular FormulaC17H12BrF3N2OS
Molecular Weight429.26 g/mol
Exact Mass427.98
IUPAC Name(5S)-2-(4-bromophenyl)imino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\c2ccc(Br)cc2)S[C@H]1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H12BrF3N2OS/c18-12-4-6-13(7-5-12)22-16-23-15(24)14(25-16)9-10-2-1-3-11(8-10)17(19,20)21/h1-8,14H,9H2,(H,22,23,24)/t14-/m0/s1
InChIKeyOOLCNRYONYQPOM-AWEZNQCLSA-N
XLogP4.93
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.26
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R)-2-(4-fluorophenyl)imino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 135690239
(5S)-2-(4-chlorophenyl)imino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 135555571
(5S)-2-phenylimino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 135555574
(5R)-2-(4-bromophenyl)imino-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 135665712
(2E,5R)-2-pyridin-2-ylimino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 135665721
2-[(6-methyl-2-pyridinyl)imino]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 135498243
[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]carbamic acid
CID 174560495
N-(4-bromophenyl)-2-[(5R)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetamide
CID 135915552
(2E,5S)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 135851539
(2E)-2-[(4-chlorophenyl)methylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 135815354
5-[(3-methylphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one
CID 135414145
2-[(E)-furan-2-ylmethylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 137186438

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(4-bromophenyl)imino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one?
The IUPAC name of (5S)-2-(4-bromophenyl)imino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one (CID 135912748) is (5S)-2-(4-bromophenyl)imino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5S)-2-(4-bromophenyl)imino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (5S)-2-(4-bromophenyl)imino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one is O=C1N/C(=N\c2ccc(Br)cc2)S[C@H]1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of (5S)-2-(4-bromophenyl)imino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one?
The InChIKey is OOLCNRYONYQPOM-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H12BrF3N2OS/c18-12-4-6-13(7-5-12)22-16-23-15(24)14(25-16)9-10-2-1-3-11(8-10)17(19,20)21/h1-8,14H,9H2,(H,22,23,24)/t14-/m0/s1.
What are the key properties of (5S)-2-(4-bromophenyl)imino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one?
(5S)-2-(4-bromophenyl)imino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one has a molecular weight of 429.26 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(4-bromophenyl)imino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135912748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).