(5Z)-2-(2,4-dimethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one

C26H23IN2O3S — CID 137122074

IUPAC(5Z)-2-(2,4-dimethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2\S/C(=N/c3ccc(C)cc3C)NC2=O)ccc1OCc1ccc(I)cc1
InChIInChI=1S/C26H23IN2O3S/c1-16-4-10-21(17(2)12-16)28-26-29-25(30)24(33-26)14-19-7-11-22(23(13-19)31-3)32-15-18-5-8-20(27)9-6-18/h4-14H,15H2,1-3H3,(H,28,29,30)/b24-14-
InChIKeyYLDUIHCLXRAOBE-OYKKKHCWSA-N
MW570.45 g/mol
LogP6.39
Rot. Bonds6

About (5Z)-2-(2,4-dimethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(2,4-dimethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137122074) has the molecular formula C26H23IN2O3S and a molecular weight of 570.45 g/mol. Its IUPAC name is (5Z)-2-(2,4-dimethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(2,4-dimethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID137122074
Molecular FormulaC26H23IN2O3S
Molecular Weight570.45 g/mol
Exact Mass570.05
IUPAC Name(5Z)-2-(2,4-dimethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2\S/C(=N/c3ccc(C)cc3C)NC2=O)ccc1OCc1ccc(I)cc1
InChIInChI=1S/C26H23IN2O3S/c1-16-4-10-21(17(2)12-16)28-26-29-25(30)24(33-26)14-19-7-11-22(23(13-19)31-3)32-15-18-5-8-20(27)9-6-18/h4-14H,15H2,1-3H3,(H,28,29,30)/b24-14-
InChIKeyYLDUIHCLXRAOBE-OYKKKHCWSA-N
XLogP6.39
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.45
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 137021005
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-(5-chloro-2-methylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 137140558
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137117381
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-methoxy-5-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137119017
(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 137020548
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137064808
(5E)-5-[[3-ethoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137070832
(5E)-2-(2-chlorophenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 135537535
(5Z)-2-(2-methoxy-5-methylphenyl)imino-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137162270
(5Z)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137044048
(5Z)-2-(2-methoxy-5-methylphenyl)imino-5-[(3-methoxy-4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137118694

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(2,4-dimethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(2,4-dimethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one (CID 137122074) is (5Z)-2-(2,4-dimethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(2,4-dimethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(2,4-dimethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one is COc1cc(/C=C2\S/C(=N/c3ccc(C)cc3C)NC2=O)ccc1OCc1ccc(I)cc1.
What is the InChIKey of (5Z)-2-(2,4-dimethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is YLDUIHCLXRAOBE-OYKKKHCWSA-N. The full InChI is InChI=1S/C26H23IN2O3S/c1-16-4-10-21(17(2)12-16)28-26-29-25(30)24(33-26)14-19-7-11-22(23(13-19)31-3)32-15-18-5-8-20(27)9-6-18/h4-14H,15H2,1-3H3,(H,28,29,30)/b24-14-.
What are the key properties of (5Z)-2-(2,4-dimethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(2,4-dimethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 570.45 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(2,4-dimethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137122074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).