2-[(2Z)-2-[(E)-[3-[(2,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C20H17Cl2N3O5S — CID 135425032

IUPAC2-[(2Z)-2-[(E)-[3-[(2,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1ccc(/C=N/N=C2/NC(=O)C(CC(=O)O)S2)cc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H17Cl2N3O5S/c1-29-15-5-2-11(6-16(15)30-10-12-3-4-13(21)7-14(12)22)9-23-25-20-24-19(28)17(31-20)8-18(26)27/h2-7,9,17H,8,10H2,1H3,(H,26,27)(H,24,25,28)/b23-9+
InChIKeyRPQLSLJHTBQUJZ-NUGSKGIGSA-N
MW482.35 g/mol
LogP3.98
Rot. Bonds8

About 2-[(2Z)-2-[(E)-[3-[(2,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(2Z)-2-[(E)-[3-[(2,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135425032) has the molecular formula C20H17Cl2N3O5S and a molecular weight of 482.35 g/mol. Its IUPAC name is 2-[(2Z)-2-[(E)-[3-[(2,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z)-2-[(E)-[3-[(2,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135425032
Molecular FormulaC20H17Cl2N3O5S
Molecular Weight482.35 g/mol
Exact Mass481.03
IUPAC Name2-[(2Z)-2-[(E)-[3-[(2,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1ccc(/C=N/N=C2/NC(=O)C(CC(=O)O)S2)cc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H17Cl2N3O5S/c1-29-15-5-2-11(6-16(15)30-10-12-3-4-13(21)7-14(12)22)9-23-25-20-24-19(28)17(31-20)8-18(26)27/h2-7,9,17H,8,10H2,1H3,(H,26,27)(H,24,25,28)/b23-9+
InChIKeyRPQLSLJHTBQUJZ-NUGSKGIGSA-N
XLogP3.98
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.35
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(E)-[3-[(2,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2Z)-2-[(E)-[3-[(2,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135425032) is 2-[(2Z)-2-[(E)-[3-[(2,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2Z)-2-[(E)-[3-[(2,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2Z)-2-[(E)-[3-[(2,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is COc1ccc(/C=N/N=C2/NC(=O)C(CC(=O)O)S2)cc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(2Z)-2-[(E)-[3-[(2,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is RPQLSLJHTBQUJZ-NUGSKGIGSA-N. The full InChI is InChI=1S/C20H17Cl2N3O5S/c1-29-15-5-2-11(6-16(15)30-10-12-3-4-13(21)7-14(12)22)9-23-25-20-24-19(28)17(31-20)8-18(26)27/h2-7,9,17H,8,10H2,1H3,(H,26,27)(H,24,25,28)/b23-9+.
What are the key properties of 2-[(2Z)-2-[(E)-[3-[(2,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2Z)-2-[(E)-[3-[(2,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 482.35 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(E)-[3-[(2,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135425032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).