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

C24H22BrN3OS — CID 137020335

IUPAC(5Z)-2-(4-bromo-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCc1cccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccc(Br)cc4C)NC3=O)c2C)c1
InChIInChI=1S/C24H22BrN3OS/c1-14-6-5-7-20(10-14)28-16(3)12-18(17(28)4)13-22-23(29)27-24(30-22)26-21-9-8-19(25)11-15(21)2/h5-13H,1-4H3,(H,26,27,29)/b22-13-
InChIKeyWMGLRIDQTBKGHG-XKZIYDEJSA-N
MW480.43 g/mol
LogP6.37
Rot. Bonds3

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

(5Z)-2-(4-bromo-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137020335) has the molecular formula C24H22BrN3OS and a molecular weight of 480.43 g/mol. Its IUPAC name is (5Z)-2-(4-bromo-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-bromo-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
PubChem CID137020335
Molecular FormulaC24H22BrN3OS
Molecular Weight480.43 g/mol
Exact Mass479.07
IUPAC Name(5Z)-2-(4-bromo-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCc1cccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccc(Br)cc4C)NC3=O)c2C)c1
InChIInChI=1S/C24H22BrN3OS/c1-14-6-5-7-20(10-14)28-16(3)12-18(17(28)4)13-22-23(29)27-24(30-22)26-21-9-8-19(25)11-15(21)2/h5-13H,1-4H3,(H,26,27,29)/b22-13-
InChIKeyWMGLRIDQTBKGHG-XKZIYDEJSA-N
XLogP6.37
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.43
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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)-2-(2,4-dimethylphenyl)imino-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 136689306
(5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137044524
(5Z)-2-(2,4-dimethylphenyl)imino-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137034685
(5Z)-2-(3,4-dichlorophenyl)imino-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137021039
(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137162658
(5Z)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137044322
(5Z)-2-(4-bromophenyl)imino-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137107619
(5Z)-2-(2-chlorophenyl)imino-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 135498867
ethyl 4-[3-[(Z)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 137107643
(5Z)-2-(4-bromophenyl)imino-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 137108063
(5Z)-2-(2,4-dimethylphenyl)imino-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 137086171
(5E)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135592677

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-bromo-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(4-bromo-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (CID 137020335) is (5Z)-2-(4-bromo-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(4-bromo-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(4-bromo-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is Cc1cccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccc(Br)cc4C)NC3=O)c2C)c1.
What is the InChIKey of (5Z)-2-(4-bromo-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is WMGLRIDQTBKGHG-XKZIYDEJSA-N. The full InChI is InChI=1S/C24H22BrN3OS/c1-14-6-5-7-20(10-14)28-16(3)12-18(17(28)4)13-22-23(29)27-24(30-22)26-21-9-8-19(25)11-15(21)2/h5-13H,1-4H3,(H,26,27,29)/b22-13-.
What are the key properties of (5Z)-2-(4-bromo-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(4-bromo-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 480.43 g/mol, XLogP of 6.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-bromo-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137020335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).