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

C25H15BrClN3O3S — CID 137124662

IUPACN-[(5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide
SMILESN#Cc1ccccc1COc1ccc(Br)cc1/C=C1\S/C(=N/C(=O)c2ccc(Cl)cc2)NC1=O
InChIInChI=1S/C25H15BrClN3O3S/c26-19-7-10-21(33-14-17-4-2-1-3-16(17)13-28)18(11-19)12-22-24(32)30-25(34-22)29-23(31)15-5-8-20(27)9-6-15/h1-12H,14H2,(H,29,30,31,32)/b22-12-
InChIKeyLEXDLPSYJIIPSX-UUYOSTAYSA-N
MW552.84 g/mol
LogP5.95
Rot. Bonds5

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

N-[(5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide (PubChem CID 137124662) has the molecular formula C25H15BrClN3O3S and a molecular weight of 552.84 g/mol. Its IUPAC name is N-[(5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[(5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide
PubChem CID137124662
Molecular FormulaC25H15BrClN3O3S
Molecular Weight552.84 g/mol
Exact Mass550.97
IUPAC NameN-[(5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide
SMILESN#Cc1ccccc1COc1ccc(Br)cc1/C=C1\S/C(=N/C(=O)c2ccc(Cl)cc2)NC1=O
InChIInChI=1S/C25H15BrClN3O3S/c26-19-7-10-21(33-14-17-4-2-1-3-16(17)13-28)18(11-19)12-22-24(32)30-25(34-22)29-23(31)15-5-8-20(27)9-6-15/h1-12H,14H2,(H,29,30,31,32)/b22-12-
InChIKeyLEXDLPSYJIIPSX-UUYOSTAYSA-N
XLogP5.95
TPSA91.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.84
LogP ≤ 55.95
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-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide
CID 137130664
N-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137131131
4-chloro-N-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137131145
N-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137131129
N-[(5Z)-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide
CID 137131196
(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137075110
2-[[2-bromo-4-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 136715234
N-[(5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide
CID 137124358
4-chloro-N-[(5Z)-5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137131004
(5Z)-5-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one
CID 137063950
2-[[5-bromo-2-methoxy-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 137080102
propan-2-yl 3-[[(5E)-5-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135642928

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide?
The IUPAC name of N-[(5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide (CID 137124662) is N-[(5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide.
What is the SMILES notation for N-[(5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide?
The canonical SMILES for N-[(5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide is N#Cc1ccccc1COc1ccc(Br)cc1/C=C1\S/C(=N/C(=O)c2ccc(Cl)cc2)NC1=O.
What is the InChIKey of N-[(5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide?
The InChIKey is LEXDLPSYJIIPSX-UUYOSTAYSA-N. The full InChI is InChI=1S/C25H15BrClN3O3S/c26-19-7-10-21(33-14-17-4-2-1-3-16(17)13-28)18(11-19)12-22-24(32)30-25(34-22)29-23(31)15-5-8-20(27)9-6-15/h1-12H,14H2,(H,29,30,31,32)/b22-12-.
What are the key properties of N-[(5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide?
N-[(5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide has a molecular weight of 552.84 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide is sourced from PubChem (CID 137124662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).