(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one

C22H17BrN2O2S — CID 135642563

IUPAC(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1ccc(-c2ccc(/C=C3\S/C(=N/c4ccccc4C)NC3=O)o2)c(Br)c1
InChIInChI=1S/C22H17BrN2O2S/c1-13-7-9-16(17(23)11-13)19-10-8-15(27-19)12-20-21(26)25-22(28-20)24-18-6-4-3-5-14(18)2/h3-12H,1-2H3,(H,24,25,26)/b20-12-
InChIKeyCTQIJZXLFHQQSB-NDENLUEZSA-N
MW453.36 g/mol
LogP6.22
Rot. Bonds3

About (5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135642563) has the molecular formula C22H17BrN2O2S and a molecular weight of 453.36 g/mol. Its IUPAC name is (5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID135642563
Molecular FormulaC22H17BrN2O2S
Molecular Weight453.36 g/mol
Exact Mass452.02
IUPAC Name(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1ccc(-c2ccc(/C=C3\S/C(=N/c4ccccc4C)NC3=O)o2)c(Br)c1
InChIInChI=1S/C22H17BrN2O2S/c1-13-7-9-16(17(23)11-13)19-10-8-15(27-19)12-20-21(26)25-22(28-20)24-18-6-4-3-5-14(18)2/h3-12H,1-2H3,(H,24,25,26)/b20-12-
InChIKeyCTQIJZXLFHQQSB-NDENLUEZSA-N
XLogP6.22
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.36
LogP ≤ 56.22
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-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137136699
(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137077179
(5E)-5-[(5-bromofuran-2-yl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135563085
5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2872145
(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135844429
(5Z)-5-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137089123
(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137166659
(5E)-2-(2,4-dimethylphenyl)imino-5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 137089491
5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135487056
(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137089507
5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(2-bromophenyl)imino-1,3-thiazolidin-4-one
CID 135487171
2-(2,4-dimethylphenyl)imino-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135460842

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one (CID 135642563) is (5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one is Cc1ccc(-c2ccc(/C=C3\S/C(=N/c4ccccc4C)NC3=O)o2)c(Br)c1.
What is the InChIKey of (5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is CTQIJZXLFHQQSB-NDENLUEZSA-N. The full InChI is InChI=1S/C22H17BrN2O2S/c1-13-7-9-16(17(23)11-13)19-10-8-15(27-19)12-20-21(26)25-22(28-20)24-18-6-4-3-5-14(18)2/h3-12H,1-2H3,(H,24,25,26)/b20-12-.
What are the key properties of (5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 453.36 g/mol, XLogP of 6.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135642563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).