(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C20H19BrN2O3S — CID 137020296

IUPAC(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(OC)c(/C=C2\S/C(=N/c3cc(C)c(Br)c(C)c3)NC2=O)c1
InChIInChI=1S/C20H19BrN2O3S/c1-11-7-14(8-12(2)18(11)21)22-20-23-19(24)17(27-20)10-13-9-15(25-3)5-6-16(13)26-4/h5-10H,1-4H3,(H,22,23,24)/b17-10-
InChIKeyQTBYZWMYZOZDOZ-YVLHZVERSA-N
MW447.35 g/mol
LogP4.97
Rot. Bonds4

About (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137020296) has the molecular formula C20H19BrN2O3S and a molecular weight of 447.35 g/mol. Its IUPAC name is (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID137020296
Molecular FormulaC20H19BrN2O3S
Molecular Weight447.35 g/mol
Exact Mass446.03
IUPAC Name(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(OC)c(/C=C2\S/C(=N/c3cc(C)c(Br)c(C)c3)NC2=O)c1
InChIInChI=1S/C20H19BrN2O3S/c1-11-7-14(8-12(2)18(11)21)22-20-23-19(24)17(27-20)10-13-9-15(25-3)5-6-16(13)26-4/h5-10H,1-4H3,(H,22,23,24)/b17-10-
InChIKeyQTBYZWMYZOZDOZ-YVLHZVERSA-N
XLogP4.97
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135535365
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135627839
2-(2,4-dimethoxyphenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135482900
(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-2-(2,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135421039
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135489761
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one
CID 137020094
(5Z)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-(4-bromo-3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137020140
(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135500973
(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137021050
(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137044113
(5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137118739
2-(3-chloro-2-methylphenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135485216

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 137020296) is (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is COc1ccc(OC)c(/C=C2\S/C(=N/c3cc(C)c(Br)c(C)c3)NC2=O)c1.
What is the InChIKey of (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is QTBYZWMYZOZDOZ-YVLHZVERSA-N. The full InChI is InChI=1S/C20H19BrN2O3S/c1-11-7-14(8-12(2)18(11)21)22-20-23-19(24)17(27-20)10-13-9-15(25-3)5-6-16(13)26-4/h5-10H,1-4H3,(H,22,23,24)/b17-10-.
What are the key properties of (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 447.35 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137020296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).