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

C16H13BrN2O2S — CID 135563092

IUPAC(5E)-5-[(5-bromofuran-2-yl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(Br)o3)S2)cc1C
InChIInChI=1S/C16H13BrN2O2S/c1-9-3-4-11(7-10(9)2)18-16-19-15(20)13(22-16)8-12-5-6-14(17)21-12/h3-8H,1-2H3,(H,18,19,20)/b13-8+
InChIKeyPBIMWQLKQPCUHL-MDWZMJQESA-N
MW377.26 g/mol
LogP4.55
Rot. Bonds2

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

(5E)-5-[(5-bromofuran-2-yl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135563092) has the molecular formula C16H13BrN2O2S and a molecular weight of 377.26 g/mol. Its IUPAC name is (5E)-5-[(5-bromofuran-2-yl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(5-bromofuran-2-yl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID135563092
Molecular FormulaC16H13BrN2O2S
Molecular Weight377.26 g/mol
Exact Mass375.99
IUPAC Name(5E)-5-[(5-bromofuran-2-yl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(Br)o3)S2)cc1C
InChIInChI=1S/C16H13BrN2O2S/c1-9-3-4-11(7-10(9)2)18-16-19-15(20)13(22-16)8-12-5-6-14(17)21-12/h3-8H,1-2H3,(H,18,19,20)/b13-8+
InChIKeyPBIMWQLKQPCUHL-MDWZMJQESA-N
XLogP4.55
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(5Z)-5-[(5-bromofuran-2-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 136727980
(5E)-5-[(5-bromofuran-2-yl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135563085
5-[(5-bromofuran-2-yl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135486608
5-[(5-bromofuran-2-yl)methylidene]-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one
CID 135523001
5-[(5-bromofuran-2-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135519431
2-(3,4-dimethylphenyl)imino-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135510489
(5E)-5-[(5-bromofuran-2-yl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135844577
2-(3,4-dimethylphenyl)imino-5-[(4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135486677
(5Z)-2-(3,4-dimethylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 136782314
2-[5-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 136825987
2-chloro-5-[5-[[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 135538223
2-chloro-5-[5-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 135980728

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-bromofuran-2-yl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(5-bromofuran-2-yl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one (CID 135563092) is (5E)-5-[(5-bromofuran-2-yl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(5-bromofuran-2-yl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(5-bromofuran-2-yl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one is Cc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(Br)o3)S2)cc1C.
What is the InChIKey of (5E)-5-[(5-bromofuran-2-yl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is PBIMWQLKQPCUHL-MDWZMJQESA-N. The full InChI is InChI=1S/C16H13BrN2O2S/c1-9-3-4-11(7-10(9)2)18-16-19-15(20)13(22-16)8-12-5-6-14(17)21-12/h3-8H,1-2H3,(H,18,19,20)/b13-8+.
What are the key properties of (5E)-5-[(5-bromofuran-2-yl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[(5-bromofuran-2-yl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 377.26 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-bromofuran-2-yl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135563092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).