2-[[2,6-dibromo-4-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile

C24H13Br2Cl2N3O2S — CID 135463942

IUPAC2-[[2,6-dibromo-4-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1c(Br)cc(C=C2S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc1Br
InChIInChI=1S/C24H13Br2Cl2N3O2S/c25-16-8-13(9-17(26)22(16)33-12-15-5-2-1-4-14(15)11-29)10-20-23(32)31-24(34-20)30-19-7-3-6-18(27)21(19)28/h1-10H,12H2,(H,30,31,32)
InChIKeyAEZIOMDXYQISLQ-UHFFFAOYSA-N
MW638.17 g/mol
LogP7.86
Rot. Bonds5

About 2-[[2,6-dibromo-4-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile

2-[[2,6-dibromo-4-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile (PubChem CID 135463942) has the molecular formula C24H13Br2Cl2N3O2S and a molecular weight of 638.17 g/mol. Its IUPAC name is 2-[[2,6-dibromo-4-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2,6-dibromo-4-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
PubChem CID135463942
Molecular FormulaC24H13Br2Cl2N3O2S
Molecular Weight638.17 g/mol
Exact Mass634.85
IUPAC Name2-[[2,6-dibromo-4-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1c(Br)cc(C=C2S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc1Br
InChIInChI=1S/C24H13Br2Cl2N3O2S/c25-16-8-13(9-17(26)22(16)33-12-15-5-2-1-4-14(15)11-29)10-20-23(32)31-24(34-20)30-19-7-3-6-18(27)21(19)28/h1-10H,12H2,(H,30,31,32)
InChIKeyAEZIOMDXYQISLQ-UHFFFAOYSA-N
XLogP7.86
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.17
LogP ≤ 57.86
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

2-[[2-bromo-4-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]methyl]benzonitrile
CID 137107647
2-[[2-bromo-4-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 136715234
2-[2-bromo-6-chloro-4-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
CID 137107919
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137078919
2-[[2-bromo-6-chloro-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 137080557
2-[[2-bromo-6-chloro-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 137079565
(5E)-5-[[3-bromo-5-chloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137077359
(5Z)-5-[[3-bromo-5-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137108013
(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137080860
(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137136538
(5E)-5-[[3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137077302
(5E)-5-[[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137050991

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dibromo-4-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2,6-dibromo-4-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile (CID 135463942) is 2-[[2,6-dibromo-4-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2,6-dibromo-4-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2,6-dibromo-4-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1c(Br)cc(C=C2S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc1Br.
What is the InChIKey of 2-[[2,6-dibromo-4-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?
The InChIKey is AEZIOMDXYQISLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13Br2Cl2N3O2S/c25-16-8-13(9-17(26)22(16)33-12-15-5-2-1-4-14(15)11-29)10-20-23(32)31-24(34-20)30-19-7-3-6-18(27)21(19)28/h1-10H,12H2,(H,30,31,32).
What are the key properties of 2-[[2,6-dibromo-4-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?
2-[[2,6-dibromo-4-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 638.17 g/mol, XLogP of 7.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dibromo-4-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 135463942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).