4-[[4-[(Z)-[2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid

C24H15Cl2IN2O4S — CID 137044712

IUPAC4-[[4-[(Z)-[2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid
SMILESO=C1N/C(=N\c2ccc(Cl)c(Cl)c2)S/C1=C\c1ccc(OCc2ccc(C(=O)O)cc2)c(I)c1
InChIInChI=1S/C24H15Cl2IN2O4S/c25-17-7-6-16(11-18(17)26)28-24-29-22(30)21(34-24)10-14-3-8-20(19(27)9-14)33-12-13-1-4-15(5-2-13)23(31)32/h1-11H,12H2,(H,31,32)(H,28,29,30)/b21-10-
InChIKeyDIAIOWVNRQIRAG-FBHDLOMBSA-N
MW625.27 g/mol
LogP6.77
Rot. Bonds6

About 4-[[4-[(Z)-[2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid

4-[[4-[(Z)-[2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid (PubChem CID 137044712) has the molecular formula C24H15Cl2IN2O4S and a molecular weight of 625.27 g/mol. Its IUPAC name is 4-[[4-[(Z)-[2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(Z)-[2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid
PubChem CID137044712
Molecular FormulaC24H15Cl2IN2O4S
Molecular Weight625.27 g/mol
Exact Mass623.92
IUPAC Name4-[[4-[(Z)-[2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid
SMILESO=C1N/C(=N\c2ccc(Cl)c(Cl)c2)S/C1=C\c1ccc(OCc2ccc(C(=O)O)cc2)c(I)c1
InChIInChI=1S/C24H15Cl2IN2O4S/c25-17-7-6-16(11-18(17)26)28-24-29-22(30)21(34-24)10-14-3-8-20(19(27)9-14)33-12-13-1-4-15(5-2-13)23(31)32/h1-11H,12H2,(H,31,32)(H,28,29,30)/b21-10-
InChIKeyDIAIOWVNRQIRAG-FBHDLOMBSA-N
XLogP6.77
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.27
LogP ≤ 56.77
H-Bond Donors ≤ 52
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

4-[[4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid
CID 137021147
(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
4-[[2-ethoxy-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 137060762
4-[[2-ethoxy-4-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 135810541
4-[[4-chloro-2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 137073633
4-[[2-ethoxy-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 137034602
(5Z)-2-(4-chlorophenyl)imino-5-[(4-ethoxy-3-iodophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137100183
(5Z)-2-(4-ethylphenyl)imino-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137021300
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137050238
4-[[2-chloro-6-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 137050474
4-[[4-[(E)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 137044372
4-[[2-bromo-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 137075342

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(Z)-[2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(Z)-[2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid (CID 137044712) is 4-[[4-[(Z)-[2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(Z)-[2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(Z)-[2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid is O=C1N/C(=N\c2ccc(Cl)c(Cl)c2)S/C1=C\c1ccc(OCc2ccc(C(=O)O)cc2)c(I)c1.
What is the InChIKey of 4-[[4-[(Z)-[2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid?
The InChIKey is DIAIOWVNRQIRAG-FBHDLOMBSA-N. The full InChI is InChI=1S/C24H15Cl2IN2O4S/c25-17-7-6-16(11-18(17)26)28-24-29-22(30)21(34-24)10-14-3-8-20(19(27)9-14)33-12-13-1-4-15(5-2-13)23(31)32/h1-11H,12H2,(H,31,32)(H,28,29,30)/b21-10-.
What are the key properties of 4-[[4-[(Z)-[2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid?
4-[[4-[(Z)-[2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid has a molecular weight of 625.27 g/mol, XLogP of 6.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(Z)-[2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid is sourced from PubChem (CID 137044712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).