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

C22H17BrN2O2S — CID 137136699

IUPAC(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1cccc(/N=C2\NC(=O)/C(=C/c3ccc(-c4ccc(C)cc4Br)o3)S2)c1
InChIInChI=1S/C22H17BrN2O2S/c1-13-4-3-5-15(10-13)24-22-25-21(26)20(28-22)12-16-7-9-19(27-16)17-8-6-14(2)11-18(17)23/h3-12H,1-2H3,(H,24,25,26)/b20-12-
InChIKeyIUCJPKGHLYJQJO-NDENLUEZSA-N
MW453.36 g/mol
LogP6.22
Rot. Bonds3

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

(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137136699) 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-(3-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID137136699
Molecular FormulaC22H17BrN2O2S
Molecular Weight453.36 g/mol
Exact Mass452.02
IUPAC Name(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1cccc(/N=C2\NC(=O)/C(=C/c3ccc(-c4ccc(C)cc4Br)o3)S2)c1
InChIInChI=1S/C22H17BrN2O2S/c1-13-4-3-5-15(10-13)24-22-25-21(26)20(28-22)12-16-7-9-19(27-16)17-8-6-14(2)11-18(17)23/h3-12H,1-2H3,(H,24,25,26)/b20-12-
InChIKeyIUCJPKGHLYJQJO-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-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137077179
(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135642563
5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2872145
(5Z)-5-[(5-iodofuran-2-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137044398
4-chloro-3-[5-[(Z)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 137044182
2-(3,5-dimethylphenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135452175
5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135487160
2-(4-methylphenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135487186
(5Z)-5-[(5-bromofuran-2-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 136727980
2-(3,5-dimethylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135502522
2-methyl-3-[5-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 137050945
2-(3-methylphenyl)imino-5-[(2-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135486627

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one (CID 137136699) is (5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-(3-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-(3-methylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one is Cc1cccc(/N=C2\NC(=O)/C(=C/c3ccc(-c4ccc(C)cc4Br)o3)S2)c1.
What is the InChIKey of (5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is IUCJPKGHLYJQJO-NDENLUEZSA-N. The full InChI is InChI=1S/C22H17BrN2O2S/c1-13-4-3-5-15(10-13)24-22-25-21(26)20(28-22)12-16-7-9-19(27-16)17-8-6-14(2)11-18(17)23/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-(3-methylphenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-(3-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-(3-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137136699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).