(5E)-2-(2,3-dichlorophenyl)imino-5-[[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

C26H21Cl2IN2O3S — CID 137079889

IUPAC(5E)-2-(2,3-dichlorophenyl)imino-5-[[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc(I)c1OCc1cccc(C)c1
InChIInChI=1S/C26H21Cl2IN2O3S/c1-3-33-21-12-17(11-19(29)24(21)34-14-16-7-4-6-15(2)10-16)13-22-25(32)31-26(35-22)30-20-9-5-8-18(27)23(20)28/h4-13H,3,14H2,1-2H3,(H,30,31,32)/b22-13+
InChIKeyBFKQOASXBHAAAT-LPYMAVHISA-N
MW639.34 g/mol
LogP7.78
Rot. Bonds7

About (5E)-2-(2,3-dichlorophenyl)imino-5-[[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

(5E)-2-(2,3-dichlorophenyl)imino-5-[[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137079889) has the molecular formula C26H21Cl2IN2O3S and a molecular weight of 639.34 g/mol. Its IUPAC name is (5E)-2-(2,3-dichlorophenyl)imino-5-[[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(2,3-dichlorophenyl)imino-5-[[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID137079889
Molecular FormulaC26H21Cl2IN2O3S
Molecular Weight639.34 g/mol
Exact Mass637.97
IUPAC Name(5E)-2-(2,3-dichlorophenyl)imino-5-[[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc(I)c1OCc1cccc(C)c1
InChIInChI=1S/C26H21Cl2IN2O3S/c1-3-33-21-12-17(11-19(29)24(21)34-14-16-7-4-6-15(2)10-16)13-22-25(32)31-26(35-22)30-20-9-5-8-18(27)23(20)28/h4-13H,3,14H2,1-2H3,(H,30,31,32)/b22-13+
InChIKeyBFKQOASXBHAAAT-LPYMAVHISA-N
XLogP7.78
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.34
LogP ≤ 57.78
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

(5E)-5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137051119
(5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137080234
(5E)-2-(2,3-dichlorophenyl)imino-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidin-4-one
CID 137081160
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-ethoxy-5-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137129000
2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 137081063
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137077249
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one
CID 135832996
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137129164
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137077379
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064619
(5E)-2-(2,3-dichlorophenyl)imino-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137044519
(5E)-5-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137139248

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(2,3-dichlorophenyl)imino-5-[[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(2,3-dichlorophenyl)imino-5-[[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (CID 137079889) is (5E)-2-(2,3-dichlorophenyl)imino-5-[[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(2,3-dichlorophenyl)imino-5-[[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(2,3-dichlorophenyl)imino-5-[[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc(I)c1OCc1cccc(C)c1.
What is the InChIKey of (5E)-2-(2,3-dichlorophenyl)imino-5-[[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is BFKQOASXBHAAAT-LPYMAVHISA-N. The full InChI is InChI=1S/C26H21Cl2IN2O3S/c1-3-33-21-12-17(11-19(29)24(21)34-14-16-7-4-6-15(2)10-16)13-22-25(32)31-26(35-22)30-20-9-5-8-18(27)23(20)28/h4-13H,3,14H2,1-2H3,(H,30,31,32)/b22-13+.
What are the key properties of (5E)-2-(2,3-dichlorophenyl)imino-5-[[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?
(5E)-2-(2,3-dichlorophenyl)imino-5-[[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 639.34 g/mol, XLogP of 7.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(2,3-dichlorophenyl)imino-5-[[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137079889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).