4-[[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid

C26H25IN2O6S — CID 3646540

IUPAC4-[[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccc(C=C3SC(=O)N(CC(=O)N4CCCCCC4)C3=O)cc2I)cc1
InChIInChI=1S/C26H25IN2O6S/c27-20-13-18(7-10-21(20)35-16-17-5-8-19(9-6-17)25(32)33)14-22-24(31)29(26(34)36-22)15-23(30)28-11-3-1-2-4-12-28/h5-10,13-14H,1-4,11-12,15-16H2,(H,32,33)
InChIKeyOFQQLPBTFCGDTH-UHFFFAOYSA-N
MW620.47 g/mol
LogP5.01
Rot. Bonds7

About 4-[[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid

4-[[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid (PubChem CID 3646540) has the molecular formula C26H25IN2O6S and a molecular weight of 620.47 g/mol. Its IUPAC name is 4-[[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid
PubChem CID3646540
Molecular FormulaC26H25IN2O6S
Molecular Weight620.47 g/mol
Exact Mass620.05
IUPAC Name4-[[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccc(C=C3SC(=O)N(CC(=O)N4CCCCCC4)C3=O)cc2I)cc1
InChIInChI=1S/C26H25IN2O6S/c27-20-13-18(7-10-21(20)35-16-17-5-8-19(9-6-17)25(32)33)14-22-24(31)29(26(34)36-22)15-23(30)28-11-3-1-2-4-12-28/h5-10,13-14H,1-4,11-12,15-16H2,(H,32,33)
InChIKeyOFQQLPBTFCGDTH-UHFFFAOYSA-N
XLogP5.01
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.47
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 4-[[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid with MolForge

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Related Compounds

(5Z)-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 126388027
4-[[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 126393718
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3381299
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3656874
4-[[2-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126389232
5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 3378349
ethyl 2-[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate
CID 126391423
4-[[2-iodo-4-[(E)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 6038764
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3600137
(5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 126393643
4-[[2-chloro-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126393964
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124643425

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid (CID 3646540) is 4-[[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid is O=C(O)c1ccc(COc2ccc(C=C3SC(=O)N(CC(=O)N4CCCCCC4)C3=O)cc2I)cc1.
What is the InChIKey of 4-[[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid?
The InChIKey is OFQQLPBTFCGDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25IN2O6S/c27-20-13-18(7-10-21(20)35-16-17-5-8-19(9-6-17)25(32)33)14-22-24(31)29(26(34)36-22)15-23(30)28-11-3-1-2-4-12-28/h5-10,13-14H,1-4,11-12,15-16H2,(H,32,33).
What are the key properties of 4-[[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid?
4-[[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid has a molecular weight of 620.47 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid is sourced from PubChem (CID 3646540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).