N-[(5Z)-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide

C26H20BrClN2O4S — CID 137131196

IUPACN-[(5Z)-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide
SMILESCOc1cc(/C=C2\S/C(=N/C(=O)c3ccc(Cl)cc3)NC2=O)c(Br)cc1OCc1ccc(C)cc1
InChIInChI=1S/C26H20BrClN2O4S/c1-15-3-5-16(6-4-15)14-34-22-13-20(27)18(11-21(22)33-2)12-23-25(32)30-26(35-23)29-24(31)17-7-9-19(28)10-8-17/h3-13H,14H2,1-2H3,(H,29,30,31,32)/b23-12-
InChIKeyLNURQOPNMOQDTJ-FMCGGJTJSA-N
MW571.88 g/mol
LogP6.40
Rot. Bonds6

About N-[(5Z)-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide

N-[(5Z)-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide (PubChem CID 137131196) has the molecular formula C26H20BrClN2O4S and a molecular weight of 571.88 g/mol. Its IUPAC name is N-[(5Z)-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[(5Z)-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide
PubChem CID137131196
Molecular FormulaC26H20BrClN2O4S
Molecular Weight571.88 g/mol
Exact Mass570.00
IUPAC NameN-[(5Z)-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide
SMILESCOc1cc(/C=C2\S/C(=N/C(=O)c3ccc(Cl)cc3)NC2=O)c(Br)cc1OCc1ccc(C)cc1
InChIInChI=1S/C26H20BrClN2O4S/c1-15-3-5-16(6-4-15)14-34-22-13-20(27)18(11-21(22)33-2)12-23-25(32)30-26(35-23)29-24(31)17-7-9-19(28)10-8-17/h3-13H,14H2,1-2H3,(H,29,30,31,32)/b23-12-
InChIKeyLNURQOPNMOQDTJ-FMCGGJTJSA-N
XLogP6.40
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.88
LogP ≤ 56.40
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

N-[(5Z)-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137130910
(5E)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137081102
2-[4-[(Z)-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-5-bromo-2-methoxyphenoxy]acetic acid
CID 137065402
N-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide
CID 137130664
(5E)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137025017
4-chloro-N-[(5Z)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137124324
(5E)-5-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137139154
(5Z)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137074955
(5Z)-5-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 137043975
N-[(5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide
CID 137124358
4-[[(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135567822
2-[[5-bromo-2-methoxy-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 137080102

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide?
The IUPAC name of N-[(5Z)-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide (CID 137131196) is N-[(5Z)-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide.
What is the SMILES notation for N-[(5Z)-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide?
The canonical SMILES for N-[(5Z)-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide is COc1cc(/C=C2\S/C(=N/C(=O)c3ccc(Cl)cc3)NC2=O)c(Br)cc1OCc1ccc(C)cc1.
What is the InChIKey of N-[(5Z)-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide?
The InChIKey is LNURQOPNMOQDTJ-FMCGGJTJSA-N. The full InChI is InChI=1S/C26H20BrClN2O4S/c1-15-3-5-16(6-4-15)14-34-22-13-20(27)18(11-21(22)33-2)12-23-25(32)30-26(35-23)29-24(31)17-7-9-19(28)10-8-17/h3-13H,14H2,1-2H3,(H,29,30,31,32)/b23-12-.
What are the key properties of N-[(5Z)-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide?
N-[(5Z)-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide has a molecular weight of 571.88 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide is sourced from PubChem (CID 137131196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).