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

C26H20BrIN2O4S — CID 137021147

IUPAC4-[[4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid
SMILESCc1cc(/N=C2\NC(=O)/C(=C/c3ccc(OCc4ccc(C(=O)O)cc4)c(I)c3)S2)cc(C)c1Br
InChIInChI=1S/C26H20BrIN2O4S/c1-14-9-19(10-15(2)23(14)27)29-26-30-24(31)22(35-26)12-17-5-8-21(20(28)11-17)34-13-16-3-6-18(7-4-16)25(32)33/h3-12H,13H2,1-2H3,(H,32,33)(H,29,30,31)/b22-12-
InChIKeyGNDTYASLTBEILM-UUYOSTAYSA-N
MW663.33 g/mol
LogP6.84
Rot. Bonds6

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

4-[[4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid (PubChem CID 137021147) has the molecular formula C26H20BrIN2O4S and a molecular weight of 663.33 g/mol. Its IUPAC name is 4-[[4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid
PubChem CID137021147
Molecular FormulaC26H20BrIN2O4S
Molecular Weight663.33 g/mol
Exact Mass661.94
IUPAC Name4-[[4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid
SMILESCc1cc(/N=C2\NC(=O)/C(=C/c3ccc(OCc4ccc(C(=O)O)cc4)c(I)c3)S2)cc(C)c1Br
InChIInChI=1S/C26H20BrIN2O4S/c1-14-9-19(10-15(2)23(14)27)29-26-30-24(31)22(35-26)12-17-5-8-21(20(28)11-17)34-13-16-3-6-18(7-4-16)25(32)33/h3-12H,13H2,1-2H3,(H,32,33)(H,29,30,31)/b22-12-
InChIKeyGNDTYASLTBEILM-UUYOSTAYSA-N
XLogP6.84
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.33
LogP ≤ 56.84
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'}

Analyze 4-[[4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid with MolForge

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Related Compounds

(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137020377
4-[[4-[(Z)-[2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid
CID 137044712
(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 137021005
(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 137020548
4-[[4-[(E)-[2-(4-bromo-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 137044081
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
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137050238
4-[[2-ethoxy-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 137034602
(5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137050900
4-[[4-[(E)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 137044372
3-[[5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135482994

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid?
The IUPAC name of 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) is 4-[[4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid is Cc1cc(/N=C2\NC(=O)/C(=C/c3ccc(OCc4ccc(C(=O)O)cc4)c(I)c3)S2)cc(C)c1Br.
What is the InChIKey of 4-[[4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid?
The InChIKey is GNDTYASLTBEILM-UUYOSTAYSA-N. The full InChI is InChI=1S/C26H20BrIN2O4S/c1-14-9-19(10-15(2)23(14)27)29-26-30-24(31)22(35-26)12-17-5-8-21(20(28)11-17)34-13-16-3-6-18(7-4-16)25(32)33/h3-12H,13H2,1-2H3,(H,32,33)(H,29,30,31)/b22-12-.
What are the key properties of 4-[[4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid?
4-[[4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid has a molecular weight of 663.33 g/mol, XLogP of 6.84, 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-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid is sourced from PubChem (CID 137021147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).