(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one

C25H20BrClN2O3S — CID 137064808

IUPAC(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2\S/C(=N/c3ccc(C)c(Cl)c3)NC2=O)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C25H20BrClN2O3S/c1-15-3-9-19(13-20(15)27)28-25-29-24(30)23(33-25)12-17-6-10-21(22(11-17)31-2)32-14-16-4-7-18(26)8-5-16/h3-13H,14H2,1-2H3,(H,28,29,30)/b23-12-
InChIKeyUUMGZCPIYXLNER-FMCGGJTJSA-N
MW543.87 g/mol
LogP6.89
Rot. Bonds6

About (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137064808) has the molecular formula C25H20BrClN2O3S and a molecular weight of 543.87 g/mol. Its IUPAC name is (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID137064808
Molecular FormulaC25H20BrClN2O3S
Molecular Weight543.87 g/mol
Exact Mass542.01
IUPAC Name(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2\S/C(=N/c3ccc(C)c(Cl)c3)NC2=O)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C25H20BrClN2O3S/c1-15-3-9-19(13-20(15)27)28-25-29-24(30)23(33-25)12-17-6-10-21(22(11-17)31-2)32-14-16-4-7-18(26)8-5-16/h3-13H,14H2,1-2H3,(H,28,29,30)/b23-12-
InChIKeyUUMGZCPIYXLNER-FMCGGJTJSA-N
XLogP6.89
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.87
LogP ≤ 56.89
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

(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 137020548
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064730
(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 137021005
2-(4-bromophenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 135486955
(5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 137140558
5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135487031
5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135486973
5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135482982
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135844317
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137140208
4-[[4-[(E)-[2-(4-bromo-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 137044081
(5Z)-2-(3,4-dichlorophenyl)imino-5-[[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137144408

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 137064808) is (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one is COc1cc(/C=C2\S/C(=N/c3ccc(C)c(Cl)c3)NC2=O)ccc1OCc1ccc(Br)cc1.
What is the InChIKey of (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is UUMGZCPIYXLNER-FMCGGJTJSA-N. The full InChI is InChI=1S/C25H20BrClN2O3S/c1-15-3-9-19(13-20(15)27)28-25-29-24(30)23(33-25)12-17-6-10-21(22(11-17)31-2)32-14-16-4-7-18(26)8-5-16/h3-13H,14H2,1-2H3,(H,28,29,30)/b23-12-.
What are the key properties of (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 543.87 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137064808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).