2-[2-chloro-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C20H16ClN2O5S- — CID 135991995

IUPAC2-[2-chloro-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCCOc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCC(=O)[O-])c(Cl)c3)S2)cc1
InChIInChI=1S/C20H17ClN2O5S/c1-2-27-14-6-4-13(5-7-14)22-20-23-19(26)17(29-20)10-12-3-8-16(15(21)9-12)28-11-18(24)25/h3-10H,2,11H2,1H3,(H,24,25)(H,22,23,26)/p-1/b17-10+
InChIKeyUXTWOSPJPBMNJZ-LICLKQGHSA-M
MW431.88 g/mol
LogP2.76
Rot. Bonds7

About 2-[2-chloro-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

2-[2-chloro-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 135991995) has the molecular formula C20H16ClN2O5S- and a molecular weight of 431.88 g/mol. Its IUPAC name is 2-[2-chloro-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[2-chloro-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
PubChem CID135991995
Molecular FormulaC20H16ClN2O5S-
Molecular Weight431.88 g/mol
Exact Mass431.05
IUPAC Name2-[2-chloro-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCCOc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCC(=O)[O-])c(Cl)c3)S2)cc1
InChIInChI=1S/C20H17ClN2O5S/c1-2-27-14-6-4-13(5-7-14)22-20-23-19(26)17(29-20)10-12-3-8-16(15(21)9-12)28-11-18(24)25/h3-10H,2,11H2,1H3,(H,24,25)(H,22,23,26)/p-1/b17-10+
InChIKeyUXTWOSPJPBMNJZ-LICLKQGHSA-M
XLogP2.76
TPSA100.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 135838777
2-[2,6-dichloro-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137139067
2-[4-[[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-chlorophenoxy]acetamide
CID 135537351
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135420895
2-[2-chloro-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 137073983
(5E)-2-(4-ethoxyphenyl)imino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137139130
2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 137060807
2-[4-[[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 135423622
(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137064974
2-[2-bromo-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 137139183
methyl 2-[2-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137080577
2-[2-chloro-6-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137080134

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The IUPAC name of 2-[2-chloro-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 135991995) is 2-[2-chloro-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for 2-[2-chloro-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for 2-[2-chloro-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCOc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCC(=O)[O-])c(Cl)c3)S2)cc1.
What is the InChIKey of 2-[2-chloro-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The InChIKey is UXTWOSPJPBMNJZ-LICLKQGHSA-M. The full InChI is InChI=1S/C20H17ClN2O5S/c1-2-27-14-6-4-13(5-7-14)22-20-23-19(26)17(29-20)10-12-3-8-16(15(21)9-12)28-11-18(24)25/h3-10H,2,11H2,1H3,(H,24,25)(H,22,23,26)/p-1/b17-10+.
What are the key properties of 2-[2-chloro-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
2-[2-chloro-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 431.88 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 135991995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).