(5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one

C21H14BrClN2O2S — CID 137136679

IUPAC(5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1c(Cl)cccc1/N=C1\NC(=O)/C(=C\c2ccc(-c3cccc(Br)c3)o2)S1
InChIInChI=1S/C21H14BrClN2O2S/c1-12-16(23)6-3-7-17(12)24-21-25-20(26)19(28-21)11-15-8-9-18(27-15)13-4-2-5-14(22)10-13/h2-11H,1H3,(H,24,25,26)/b19-11+
InChIKeyLQRJXLITFTYLSU-YBFXNURJSA-N
MW473.78 g/mol
LogP6.56
Rot. Bonds3

About (5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137136679) has the molecular formula C21H14BrClN2O2S and a molecular weight of 473.78 g/mol. Its IUPAC name is (5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID137136679
Molecular FormulaC21H14BrClN2O2S
Molecular Weight473.78 g/mol
Exact Mass471.96
IUPAC Name(5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1c(Cl)cccc1/N=C1\NC(=O)/C(=C\c2ccc(-c3cccc(Br)c3)o2)S1
InChIInChI=1S/C21H14BrClN2O2S/c1-12-16(23)6-3-7-17(12)24-21-25-20(26)19(28-21)11-15-8-9-18(27-15)13-4-2-5-14(22)10-13/h2-11H,1H3,(H,24,25,26)/b19-11+
InChIKeyLQRJXLITFTYLSU-YBFXNURJSA-N
XLogP6.56
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.78
LogP ≤ 56.56
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

5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 135487098
(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135844492
(5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137051105
5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135487056
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 137077412
4-chloro-3-[5-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 137020475
(5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137044696
(5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135444055
2-(2-chlorophenyl)imino-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135523477
(5E)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 137020134
5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(2-bromophenyl)imino-1,3-thiazolidin-4-one
CID 135487171
(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(2,4-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 135844502

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one (CID 137136679) is (5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one is Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C\c2ccc(-c3cccc(Br)c3)o2)S1.
What is the InChIKey of (5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is LQRJXLITFTYLSU-YBFXNURJSA-N. The full InChI is InChI=1S/C21H14BrClN2O2S/c1-12-16(23)6-3-7-17(12)24-21-25-20(26)19(28-21)11-15-8-9-18(27-15)13-4-2-5-14(22)10-13/h2-11H,1H3,(H,24,25,26)/b19-11+.
What are the key properties of (5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 473.78 g/mol, XLogP of 6.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137136679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).