2-[2-[(Z)-[3-(2,5-dimethylphenyl)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid

C29H28N2O5S — CID 26366225

IUPAC2-[2-[(Z)-[3-(2,5-dimethylphenyl)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
SMILESCOc1cccc(/C=C2\S/C(=N\c3cc(C)ccc3C)N(c3cc(C)ccc3C)C2=O)c1OCC(=O)O
InChIInChI=1S/C29H28N2O5S/c1-17-9-11-19(3)22(13-17)30-29-31(23-14-18(2)10-12-20(23)4)28(34)25(37-29)15-21-7-6-8-24(35-5)27(21)36-16-26(32)33/h6-15H,16H2,1-5H3,(H,32,33)/b25-15-,30-29-
InChIKeyXQPBBSATUVXBDZ-LAFZTMSTSA-N
MW516.62 g/mol
LogP6.20
Rot. Bonds7

About 2-[2-[(Z)-[3-(2,5-dimethylphenyl)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid

2-[2-[(Z)-[3-(2,5-dimethylphenyl)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid (PubChem CID 26366225) has the molecular formula C29H28N2O5S and a molecular weight of 516.62 g/mol. Its IUPAC name is 2-[2-[(Z)-[3-(2,5-dimethylphenyl)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(Z)-[3-(2,5-dimethylphenyl)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
PubChem CID26366225
Molecular FormulaC29H28N2O5S
Molecular Weight516.62 g/mol
Exact Mass516.17
IUPAC Name2-[2-[(Z)-[3-(2,5-dimethylphenyl)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
SMILESCOc1cccc(/C=C2\S/C(=N\c3cc(C)ccc3C)N(c3cc(C)ccc3C)C2=O)c1OCC(=O)O
InChIInChI=1S/C29H28N2O5S/c1-17-9-11-19(3)22(13-17)30-29-31(23-14-18(2)10-12-20(23)4)28(34)25(37-29)15-21-7-6-8-24(35-5)27(21)36-16-26(32)33/h6-15H,16H2,1-5H3,(H,32,33)/b25-15-,30-29-
InChIKeyXQPBBSATUVXBDZ-LAFZTMSTSA-N
XLogP6.20
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-[3-(2,5-dimethylphenyl)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-[(Z)-[3-(2,5-dimethylphenyl)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid (CID 26366225) is 2-[2-[(Z)-[3-(2,5-dimethylphenyl)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(Z)-[3-(2,5-dimethylphenyl)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-[(Z)-[3-(2,5-dimethylphenyl)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid is COc1cccc(/C=C2\S/C(=N\c3cc(C)ccc3C)N(c3cc(C)ccc3C)C2=O)c1OCC(=O)O.
What is the InChIKey of 2-[2-[(Z)-[3-(2,5-dimethylphenyl)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid?
The InChIKey is XQPBBSATUVXBDZ-LAFZTMSTSA-N. The full InChI is InChI=1S/C29H28N2O5S/c1-17-9-11-19(3)22(13-17)30-29-31(23-14-18(2)10-12-20(23)4)28(34)25(37-29)15-21-7-6-8-24(35-5)27(21)36-16-26(32)33/h6-15H,16H2,1-5H3,(H,32,33)/b25-15-,30-29-.
What are the key properties of 2-[2-[(Z)-[3-(2,5-dimethylphenyl)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid?
2-[2-[(Z)-[3-(2,5-dimethylphenyl)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid has a molecular weight of 516.62 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-[3-(2,5-dimethylphenyl)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 26366225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).