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

C20H18ClN3O5S — CID 135497954

IUPAC2-[(2Z)-2-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1cc(/C=N/N=C2/NC(=O)C(CC(=O)O)S2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN3O5S/c1-28-16-8-13(4-7-15(16)29-11-12-2-5-14(21)6-3-12)10-22-24-20-23-19(27)17(30-20)9-18(25)26/h2-8,10,17H,9,11H2,1H3,(H,25,26)(H,23,24,27)/b22-10+
InChIKeyFPVWONMODUMUJO-LSHDLFTRSA-N
MW447.90 g/mol
LogP3.32
Rot. Bonds8

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

2-[(2Z)-2-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135497954) has the molecular formula C20H18ClN3O5S and a molecular weight of 447.90 g/mol. Its IUPAC name is 2-[(2Z)-2-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z)-2-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135497954
Molecular FormulaC20H18ClN3O5S
Molecular Weight447.90 g/mol
Exact Mass447.07
IUPAC Name2-[(2Z)-2-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1cc(/C=N/N=C2/NC(=O)C(CC(=O)O)S2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN3O5S/c1-28-16-8-13(4-7-15(16)29-11-12-2-5-14(21)6-3-12)10-22-24-20-23-19(27)17(30-20)9-18(25)26/h2-8,10,17H,9,11H2,1H3,(H,25,26)(H,23,24,27)/b22-10+
InChIKeyFPVWONMODUMUJO-LSHDLFTRSA-N
XLogP3.32
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 53.32
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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Related Compounds

CID 135455112
CID 135455112
CID 135497992
CID 135497992
CID 135433283
CID 135433283
CID 135439729
CID 135439729
CID 135541139
CID 135541139
CID 135433278
CID 135433278
CID 135425032
CID 135425032
CID 135455123
CID 135455123
CID 135497927
CID 135497927
CID 135470672
CID 135470672
CID 135527376
CID 135527376
CID 135643570
CID 135643570

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2Z)-2-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135497954) is 2-[(2Z)-2-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2Z)-2-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2Z)-2-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is COc1cc(/C=N/N=C2/NC(=O)C(CC(=O)O)S2)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 2-[(2Z)-2-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is FPVWONMODUMUJO-LSHDLFTRSA-N. The full InChI is InChI=1S/C20H18ClN3O5S/c1-28-16-8-13(4-7-15(16)29-11-12-2-5-14(21)6-3-12)10-22-24-20-23-19(27)17(30-20)9-18(25)26/h2-8,10,17H,9,11H2,1H3,(H,25,26)(H,23,24,27)/b22-10+.
What are the key properties of 2-[(2Z)-2-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2Z)-2-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 447.90 g/mol, XLogP of 3.32, 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)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135497954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).