(2E)-2-[(5S)-3-(4-bromophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide

C21H18BrN3O2S — CID 41027318

IUPAC(2E)-2-[(5S)-3-(4-bromophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide
SMILESC[C@@H]1S/C(=C(\C#N)C(=O)NCCc2ccccc2)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C21H18BrN3O2S/c1-14-20(27)25(17-9-7-16(22)8-10-17)21(28-14)18(13-23)19(26)24-12-11-15-5-3-2-4-6-15/h2-10,14H,11-12H2,1H3,(H,24,26)/b21-18+/t14-/m0/s1
InChIKeySAYAAWQBUMSQDC-IKRFMFEDSA-N
MW456.37 g/mol
LogP4.01
Rot. Bonds5

About (2E)-2-[(5S)-3-(4-bromophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide

(2E)-2-[(5S)-3-(4-bromophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide (PubChem CID 41027318) has the molecular formula C21H18BrN3O2S and a molecular weight of 456.37 g/mol. Its IUPAC name is (2E)-2-[(5S)-3-(4-bromophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name(2E)-2-[(5S)-3-(4-bromophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide
PubChem CID41027318
Molecular FormulaC21H18BrN3O2S
Molecular Weight456.37 g/mol
Exact Mass455.03
IUPAC Name(2E)-2-[(5S)-3-(4-bromophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide
SMILESC[C@@H]1S/C(=C(\C#N)C(=O)NCCc2ccccc2)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C21H18BrN3O2S/c1-14-20(27)25(17-9-7-16(22)8-10-17)21(28-14)18(13-23)19(26)24-12-11-15-5-3-2-4-6-15/h2-10,14H,11-12H2,1H3,(H,24,26)/b21-18+/t14-/m0/s1
InChIKeySAYAAWQBUMSQDC-IKRFMFEDSA-N
XLogP4.01
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(5S)-3-(4-bromophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide?
The IUPAC name of (2E)-2-[(5S)-3-(4-bromophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide (CID 41027318) is (2E)-2-[(5S)-3-(4-bromophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide.
What is the SMILES notation for (2E)-2-[(5S)-3-(4-bromophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide?
The canonical SMILES for (2E)-2-[(5S)-3-(4-bromophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide is C[C@@H]1S/C(=C(\C#N)C(=O)NCCc2ccccc2)N(c2ccc(Br)cc2)C1=O.
What is the InChIKey of (2E)-2-[(5S)-3-(4-bromophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide?
The InChIKey is SAYAAWQBUMSQDC-IKRFMFEDSA-N. The full InChI is InChI=1S/C21H18BrN3O2S/c1-14-20(27)25(17-9-7-16(22)8-10-17)21(28-14)18(13-23)19(26)24-12-11-15-5-3-2-4-6-15/h2-10,14H,11-12H2,1H3,(H,24,26)/b21-18+/t14-/m0/s1.
What are the key properties of (2E)-2-[(5S)-3-(4-bromophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide?
(2E)-2-[(5S)-3-(4-bromophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide has a molecular weight of 456.37 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(5S)-3-(4-bromophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 41027318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).