2-[2-chloro-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetic acid

C21H18Cl2N2O5S — CID 137077320

IUPAC2-[2-chloro-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3C)NC2=O)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C21H18Cl2N2O5S/c1-3-29-16-8-12(7-14(23)19(16)30-10-18(26)27)9-17-20(28)25-21(31-17)24-15-6-4-5-13(22)11(15)2/h4-9H,3,10H2,1-2H3,(H,26,27)(H,24,25,28)/b17-9+
InChIKeyKQTNTSAHBRHLAU-RQZCQDPDSA-N
MW481.36 g/mol
LogP5.06
Rot. Bonds7

About 2-[2-chloro-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetic acid

2-[2-chloro-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetic acid (PubChem CID 137077320) has the molecular formula C21H18Cl2N2O5S and a molecular weight of 481.36 g/mol. Its IUPAC name is 2-[2-chloro-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetic acid
PubChem CID137077320
Molecular FormulaC21H18Cl2N2O5S
Molecular Weight481.36 g/mol
Exact Mass480.03
IUPAC Name2-[2-chloro-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3C)NC2=O)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C21H18Cl2N2O5S/c1-3-29-16-8-12(7-14(23)19(16)30-10-18(26)27)9-17-20(28)25-21(31-17)24-15-6-4-5-13(22)11(15)2/h4-9H,3,10H2,1-2H3,(H,26,27)(H,24,25,28)/b17-9+
InChIKeyKQTNTSAHBRHLAU-RQZCQDPDSA-N
XLogP5.06
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.36
LogP ≤ 55.06
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-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 137050450
2-[2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137075028
(5E)-5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137077235
2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 137081063
ethyl 2-[2-bromo-6-chloro-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137129089
2-[2,6-dichloro-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137080549
2-[4-[(Z)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 135438320
2-[2-chloro-6-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137080134
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135708565
(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137077215
(5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137080234
2-[4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide
CID 137136645

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetic acid (CID 137077320) is 2-[2-chloro-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetic acid is CCOc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3C)NC2=O)cc(Cl)c1OCC(=O)O.
What is the InChIKey of 2-[2-chloro-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetic acid?
The InChIKey is KQTNTSAHBRHLAU-RQZCQDPDSA-N. The full InChI is InChI=1S/C21H18Cl2N2O5S/c1-3-29-16-8-12(7-14(23)19(16)30-10-18(26)27)9-17-20(28)25-21(31-17)24-15-6-4-5-13(22)11(15)2/h4-9H,3,10H2,1-2H3,(H,26,27)(H,24,25,28)/b17-9+.
What are the key properties of 2-[2-chloro-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetic acid?
2-[2-chloro-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetic acid has a molecular weight of 481.36 g/mol, XLogP of 5.06, 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-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 137077320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).