(5E)-5-[(5-bromothiophen-2-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

C15H11BrN2O2S2 — CID 135868145

IUPAC(5E)-5-[(5-bromothiophen-2-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(Br)s3)S2)cc1
InChIInChI=1S/C15H11BrN2O2S2/c1-20-10-4-2-9(3-5-10)17-15-18-14(19)12(22-15)8-11-6-7-13(16)21-11/h2-8H,1H3,(H,17,18,19)/b12-8+
InChIKeyAYLJYKUMTPLNJC-XYOKQWHBSA-N
MW395.30 g/mol
LogP4.41
Rot. Bonds3

About (5E)-5-[(5-bromothiophen-2-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(5-bromothiophen-2-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135868145) has the molecular formula C15H11BrN2O2S2 and a molecular weight of 395.30 g/mol. Its IUPAC name is (5E)-5-[(5-bromothiophen-2-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(5-bromothiophen-2-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
PubChem CID135868145
Molecular FormulaC15H11BrN2O2S2
Molecular Weight395.30 g/mol
Exact Mass393.94
IUPAC Name(5E)-5-[(5-bromothiophen-2-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(Br)s3)S2)cc1
InChIInChI=1S/C15H11BrN2O2S2/c1-20-10-4-2-9(3-5-10)17-15-18-14(19)12(22-15)8-11-6-7-13(16)21-11/h2-8H,1H3,(H,17,18,19)/b12-8+
InChIKeyAYLJYKUMTPLNJC-XYOKQWHBSA-N
XLogP4.41
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[(2-bromophenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135502880
5-[(5-bromofuran-2-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135519431
(5E)-2-(4-chlorophenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 136782250
2-(4-hydroxyphenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135447185
(5Z)-5-[(4-ethylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135563198
(5Z)-2-(4-methoxyphenyl)imino-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 137107602
5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135470195
4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
CID 135868136
4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
CID 137166152
(5Z)-5-[(3-chlorophenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137020566
(5E)-2-(4-methoxyphenyl)imino-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135435583
5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135500708

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-bromothiophen-2-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(5-bromothiophen-2-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 135868145) is (5E)-5-[(5-bromothiophen-2-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(5-bromothiophen-2-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(5-bromothiophen-2-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is COc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(Br)s3)S2)cc1.
What is the InChIKey of (5E)-5-[(5-bromothiophen-2-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is AYLJYKUMTPLNJC-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H11BrN2O2S2/c1-20-10-4-2-9(3-5-10)17-15-18-14(19)12(22-15)8-11-6-7-13(16)21-11/h2-8H,1H3,(H,17,18,19)/b12-8+.
What are the key properties of (5E)-5-[(5-bromothiophen-2-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[(5-bromothiophen-2-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 395.30 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-bromothiophen-2-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135868145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).