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

C20H16ClN2O4S- — CID 135838777

IUPAC2-[2-chloro-4-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCCc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCC(=O)[O-])c(Cl)c3)S2)cc1
InChIInChI=1S/C20H17ClN2O4S/c1-2-12-3-6-14(7-4-12)22-20-23-19(26)17(28-20)10-13-5-8-16(15(21)9-13)27-11-18(24)25/h3-10H,2,11H2,1H3,(H,24,25)(H,22,23,26)/p-1/b17-10+
InChIKeyABNIYDTWWMFBAN-LICLKQGHSA-M
MW415.88 g/mol
LogP2.92
Rot. Bonds6

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

2-[2-chloro-4-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 135838777) has the molecular formula C20H16ClN2O4S- and a molecular weight of 415.88 g/mol. Its IUPAC name is 2-[2-chloro-4-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[2-chloro-4-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
PubChem CID135838777
Molecular FormulaC20H16ClN2O4S-
Molecular Weight415.88 g/mol
Exact Mass415.05
IUPAC Name2-[2-chloro-4-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCCc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCC(=O)[O-])c(Cl)c3)S2)cc1
InChIInChI=1S/C20H17ClN2O4S/c1-2-12-3-6-14(7-4-12)22-20-23-19(26)17(28-20)10-13-5-8-16(15(21)9-13)27-11-18(24)25/h3-10H,2,11H2,1H3,(H,24,25)(H,22,23,26)/p-1/b17-10+
InChIKeyABNIYDTWWMFBAN-LICLKQGHSA-M
XLogP2.92
TPSA90.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 52.92
H-Bond Donors ≤ 51
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-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 135991995
ethyl 2-[2-bromo-4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 135399344
2-[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 135547302
2-[4-[[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-chlorophenoxy]acetamide
CID 135537351
2-[2-chloro-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 137073983
2-[2-chloro-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 137044338
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135733044
5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135482982
(5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137121792
[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] acetate
CID 137021162
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135475747
2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 137060807

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The IUPAC name of 2-[2-chloro-4-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 135838777) is 2-[2-chloro-4-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for 2-[2-chloro-4-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for 2-[2-chloro-4-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCc1ccc(/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-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The InChIKey is ABNIYDTWWMFBAN-LICLKQGHSA-M. The full InChI is InChI=1S/C20H17ClN2O4S/c1-2-12-3-6-14(7-4-12)22-20-23-19(26)17(28-20)10-13-5-8-16(15(21)9-13)27-11-18(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-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
2-[2-chloro-4-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 415.88 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 135838777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).