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

C21H19ClN2O5S — CID 137044338

IUPAC2-[2-chloro-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
SMILESCCc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Cl)c(OCC(=O)O)c(OC)c3)S2)cc1
InChIInChI=1S/C21H19ClN2O5S/c1-3-12-4-6-14(7-5-12)23-21-24-20(27)17(30-21)10-13-8-15(22)19(16(9-13)28-2)29-11-18(25)26/h4-10H,3,11H2,1-2H3,(H,25,26)(H,23,24,27)/b17-10-
InChIKeyXTXXLLMGZKXHGI-YVLHZVERSA-N
MW446.91 g/mol
LogP4.27
Rot. Bonds7

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

2-[2-chloro-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid (PubChem CID 137044338) has the molecular formula C21H19ClN2O5S and a molecular weight of 446.91 g/mol. Its IUPAC name is 2-[2-chloro-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
PubChem CID137044338
Molecular FormulaC21H19ClN2O5S
Molecular Weight446.91 g/mol
Exact Mass446.07
IUPAC Name2-[2-chloro-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
SMILESCCc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Cl)c(OCC(=O)O)c(OC)c3)S2)cc1
InChIInChI=1S/C21H19ClN2O5S/c1-3-12-4-6-14(7-5-12)23-21-24-20(27)17(30-21)10-13-8-15(22)19(16(9-13)28-2)29-11-18(25)26/h4-10H,3,11H2,1-2H3,(H,25,26)(H,23,24,27)/b17-10-
InChIKeyXTXXLLMGZKXHGI-YVLHZVERSA-N
XLogP4.27
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-chloro-6-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137080134
2-[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 135547302
2-[2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137075028
2-[2,6-dichloro-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137139067
(5E)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135781806
2-[2-chloro-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 137050450
(5Z)-5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 137020013
4-[[2-chloro-6-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 137050474
2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid
CID 137118316
2-[2-chloro-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 137074789
4-[[(5Z)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135567857
(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 137020367

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid (CID 137044338) is 2-[2-chloro-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid is CCc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Cl)c(OCC(=O)O)c(OC)c3)S2)cc1.
What is the InChIKey of 2-[2-chloro-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid?
The InChIKey is XTXXLLMGZKXHGI-YVLHZVERSA-N. The full InChI is InChI=1S/C21H19ClN2O5S/c1-3-12-4-6-14(7-5-12)23-21-24-20(27)17(30-21)10-13-8-15(22)19(16(9-13)28-2)29-11-18(25)26/h4-10H,3,11H2,1-2H3,(H,25,26)(H,23,24,27)/b17-10-.
What are the key properties of 2-[2-chloro-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid?
2-[2-chloro-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid has a molecular weight of 446.91 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 137044338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).