(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one

C24H17BrCl2N2O2S — CID 137136630

IUPAC(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1c(Cl)cccc1/N=C1/NC(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)S1
InChIInChI=1S/C24H17BrCl2N2O2S/c1-14-19(27)3-2-4-20(14)28-24-29-23(30)22(32-24)12-16-7-10-21(18(25)11-16)31-13-15-5-8-17(26)9-6-15/h2-12H,13H2,1H3,(H,28,29,30)/b22-12+
InChIKeyDQXNQTLXYMLTON-WSDLNYQXSA-N
MW548.29 g/mol
LogP7.53
Rot. Bonds5

About (5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137136630) has the molecular formula C24H17BrCl2N2O2S and a molecular weight of 548.29 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID137136630
Molecular FormulaC24H17BrCl2N2O2S
Molecular Weight548.29 g/mol
Exact Mass545.96
IUPAC Name(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1c(Cl)cccc1/N=C1/NC(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)S1
InChIInChI=1S/C24H17BrCl2N2O2S/c1-14-19(27)3-2-4-20(14)28-24-29-23(30)22(32-24)12-16-7-10-21(18(25)11-16)31-13-15-5-8-17(26)9-6-15/h2-12H,13H2,1H3,(H,28,29,30)/b22-12+
InChIKeyDQXNQTLXYMLTON-WSDLNYQXSA-N
XLogP7.53
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.29
LogP ≤ 57.53
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

(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137136436
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137064556
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137129102
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137117381
(5E)-2-(2-chlorophenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 135537535
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137077379
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137136507
(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137064687
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(4-ethoxy-3-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135435666
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137018025
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135844371
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137078919

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one (CID 137136630) is (5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one is Cc1c(Cl)cccc1/N=C1/NC(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)S1.
What is the InChIKey of (5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is DQXNQTLXYMLTON-WSDLNYQXSA-N. The full InChI is InChI=1S/C24H17BrCl2N2O2S/c1-14-19(27)3-2-4-20(14)28-24-29-23(30)22(32-24)12-16-7-10-21(18(25)11-16)31-13-15-5-8-17(26)9-6-15/h2-12H,13H2,1H3,(H,28,29,30)/b22-12+.
What are the key properties of (5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 548.29 g/mol, XLogP of 7.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137136630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).