(5E)-5-[(5-bromofuran-2-yl)methylidene]-3-methyl-2-(3-methylsulfanylphenyl)imino-1,3-thiazolidin-4-one

C16H13BrN2O2S2 — CID 9485439

IUPAC(5E)-5-[(5-bromofuran-2-yl)methylidene]-3-methyl-2-(3-methylsulfanylphenyl)imino-1,3-thiazolidin-4-one
SMILESCSc1cccc(/N=C2/S/C(=C/c3ccc(Br)o3)C(=O)N2C)c1
InChIInChI=1S/C16H13BrN2O2S2/c1-19-15(20)13(9-11-6-7-14(17)21-11)23-16(19)18-10-4-3-5-12(8-10)22-2/h3-9H,1-2H3/b13-9+,18-16+
InChIKeyRXMYRHZEYGIEKB-PKOZXGCMSA-N
MW409.33 g/mol
LogP5.00
Rot. Bonds3

About (5E)-5-[(5-bromofuran-2-yl)methylidene]-3-methyl-2-(3-methylsulfanylphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(5-bromofuran-2-yl)methylidene]-3-methyl-2-(3-methylsulfanylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 9485439) has the molecular formula C16H13BrN2O2S2 and a molecular weight of 409.33 g/mol. Its IUPAC name is (5E)-5-[(5-bromofuran-2-yl)methylidene]-3-methyl-2-(3-methylsulfanylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(5-bromofuran-2-yl)methylidene]-3-methyl-2-(3-methylsulfanylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID9485439
Molecular FormulaC16H13BrN2O2S2
Molecular Weight409.33 g/mol
Exact Mass407.96
IUPAC Name(5E)-5-[(5-bromofuran-2-yl)methylidene]-3-methyl-2-(3-methylsulfanylphenyl)imino-1,3-thiazolidin-4-one
SMILESCSc1cccc(/N=C2/S/C(=C/c3ccc(Br)o3)C(=O)N2C)c1
InChIInChI=1S/C16H13BrN2O2S2/c1-19-15(20)13(9-11-6-7-14(17)21-11)23-16(19)18-10-4-3-5-12(8-10)22-2/h3-9H,1-2H3/b13-9+,18-16+
InChIKeyRXMYRHZEYGIEKB-PKOZXGCMSA-N
XLogP5.00
TPSA45.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.33
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[5-[(5-bromofuran-2-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4643100
2-chloro-5-[5-[(E)-[3-methyl-2-(3-methylsulfanylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126178885
5-[(5-bromofuran-2-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 1240976
methyl 3-[[5-[(4,5-dibromofuran-2-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4035115
3-[[(5E)-5-(furan-2-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6023947
(5Z)-3-methyl-2-(4-methylphenyl)imino-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 88888408
(5Z)-5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
CID 88888210
(5E)-3-methyl-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 9484970
2-(4-methoxyphenyl)imino-3-methyl-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 73385393
(5Z)-5-[(2-fluorophenyl)methylidene]-2-(3-hydroxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 27409050
propyl 3-[5-[[2-(3-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 5240678
3-[[(5E)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6163322

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-bromofuran-2-yl)methylidene]-3-methyl-2-(3-methylsulfanylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(5-bromofuran-2-yl)methylidene]-3-methyl-2-(3-methylsulfanylphenyl)imino-1,3-thiazolidin-4-one (CID 9485439) is (5E)-5-[(5-bromofuran-2-yl)methylidene]-3-methyl-2-(3-methylsulfanylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(5-bromofuran-2-yl)methylidene]-3-methyl-2-(3-methylsulfanylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(5-bromofuran-2-yl)methylidene]-3-methyl-2-(3-methylsulfanylphenyl)imino-1,3-thiazolidin-4-one is CSc1cccc(/N=C2/S/C(=C/c3ccc(Br)o3)C(=O)N2C)c1.
What is the InChIKey of (5E)-5-[(5-bromofuran-2-yl)methylidene]-3-methyl-2-(3-methylsulfanylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is RXMYRHZEYGIEKB-PKOZXGCMSA-N. The full InChI is InChI=1S/C16H13BrN2O2S2/c1-19-15(20)13(9-11-6-7-14(17)21-11)23-16(19)18-10-4-3-5-12(8-10)22-2/h3-9H,1-2H3/b13-9+,18-16+.
What are the key properties of (5E)-5-[(5-bromofuran-2-yl)methylidene]-3-methyl-2-(3-methylsulfanylphenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[(5-bromofuran-2-yl)methylidene]-3-methyl-2-(3-methylsulfanylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 409.33 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-bromofuran-2-yl)methylidene]-3-methyl-2-(3-methylsulfanylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 9485439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).