(5Z)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one

C25H20Br2N2O2S — CID 137131340

IUPAC(5Z)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OCc4ccc(Br)cc4Br)cc3)S2)cc1
InChIInChI=1S/C25H20Br2N2O2S/c1-2-16-3-9-20(10-4-16)28-25-29-24(30)23(32-25)13-17-5-11-21(12-6-17)31-15-18-7-8-19(26)14-22(18)27/h3-14H,2,15H2,1H3,(H,28,29,30)/b23-13-
InChIKeyKFBFQXFKJQFTAQ-QRVIBDJDSA-N
MW572.32 g/mol
LogP7.24
Rot. Bonds6

About (5Z)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137131340) has the molecular formula C25H20Br2N2O2S and a molecular weight of 572.32 g/mol. Its IUPAC name is (5Z)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID137131340
Molecular FormulaC25H20Br2N2O2S
Molecular Weight572.32 g/mol
Exact Mass569.96
IUPAC Name(5Z)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OCc4ccc(Br)cc4Br)cc3)S2)cc1
InChIInChI=1S/C25H20Br2N2O2S/c1-2-16-3-9-20(10-4-16)28-25-29-24(30)23(32-25)13-17-5-11-21(12-6-17)31-15-18-7-8-19(26)14-22(18)27/h3-14H,2,15H2,1H3,(H,28,29,30)/b23-13-
InChIKeyKFBFQXFKJQFTAQ-QRVIBDJDSA-N
XLogP7.24
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.32
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137131347
(5Z)-2-(4-ethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137020557
(5Z)-2-(4-ethylphenyl)imino-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137044187
(5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 137020264
(5Z)-5-[(4-ethylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135563198
(5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135592707
(5Z)-2-(4-methylphenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135721457
5-[(4-ethylphenyl)methylidene]-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135473662
5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135478571
(5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 137063903
(5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137139523
(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135645883

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one (CID 137131340) is (5Z)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one is CCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OCc4ccc(Br)cc4Br)cc3)S2)cc1.
What is the InChIKey of (5Z)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is KFBFQXFKJQFTAQ-QRVIBDJDSA-N. The full InChI is InChI=1S/C25H20Br2N2O2S/c1-2-16-3-9-20(10-4-16)28-25-29-24(30)23(32-25)13-17-5-11-21(12-6-17)31-15-18-7-8-19(26)14-22(18)27/h3-14H,2,15H2,1H3,(H,28,29,30)/b23-13-.
What are the key properties of (5Z)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 572.32 g/mol, XLogP of 7.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137131340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).