ethyl (2E)-2-[3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-imino-1,3-thiazolidin-4-ylidene]acetate

C16H20N2O4S — CID 10019903

IUPACethyl (2E)-2-[3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-imino-1,3-thiazolidin-4-ylidene]acetate
SMILES[H]/N=C1\SC/C(=C\C(=O)OCC)N1CC(O)c1ccc(OC)cc1
InChIInChI=1S/C16H20N2O4S/c1-3-22-15(20)8-12-10-23-16(17)18(12)9-14(19)11-4-6-13(21-2)7-5-11/h4-8,14,17,19H,3,9-10H2,1-2H3/b12-8+,17-16-
InChIKeyIPDPOLNQFWHSTQ-REPNUXLXSA-N
MW336.41 g/mol
LogP2.16
Rot. Bonds6

About ethyl (2E)-2-[3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-imino-1,3-thiazolidin-4-ylidene]acetate

ethyl (2E)-2-[3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-imino-1,3-thiazolidin-4-ylidene]acetate (PubChem CID 10019903) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is ethyl (2E)-2-[3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-imino-1,3-thiazolidin-4-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-imino-1,3-thiazolidin-4-ylidene]acetate
PubChem CID10019903
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Nameethyl (2E)-2-[3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-imino-1,3-thiazolidin-4-ylidene]acetate
SMILES[H]/N=C1\SC/C(=C\C(=O)OCC)N1CC(O)c1ccc(OC)cc1
InChIInChI=1S/C16H20N2O4S/c1-3-22-15(20)8-12-10-23-16(17)18(12)9-14(19)11-4-6-13(21-2)7-5-11/h4-8,14,17,19H,3,9-10H2,1-2H3/b12-8+,17-16-
InChIKeyIPDPOLNQFWHSTQ-REPNUXLXSA-N
XLogP2.16
TPSA82.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z)-2-[3-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2081020
ethyl (2Z)-2-[3-[(2R)-2-hydroxy-2-phenylethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2081040
ethyl (2Z)-2-[3-[2-(4-methoxyphenyl)sulfanylethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 9063402
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CID 7503824
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CID 162356013
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[2-hydroxy-2-(4-methoxyphenyl)ethyl]urea
CID 137321016
ethyl (2Z)-2-[3-[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 24511762
1-(4-methoxyphenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethanol
CID 60971064
ethyl 2-[1-[(4-methoxyphenyl)methyl]piperidin-4-ylidene]acetate
CID 151101433
ethyl 2-[(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexylidene]acetate
CID 10873464
ethyl (2E)-2-[(2E)-2-[(4-methoxyphenyl)methylidene]cyclopentylidene]acetate
CID 10802142

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-imino-1,3-thiazolidin-4-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-imino-1,3-thiazolidin-4-ylidene]acetate (CID 10019903) is ethyl (2E)-2-[3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-imino-1,3-thiazolidin-4-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-imino-1,3-thiazolidin-4-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-imino-1,3-thiazolidin-4-ylidene]acetate is [H]/N=C1\SC/C(=C\C(=O)OCC)N1CC(O)c1ccc(OC)cc1.
What is the InChIKey of ethyl (2E)-2-[3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-imino-1,3-thiazolidin-4-ylidene]acetate?
The InChIKey is IPDPOLNQFWHSTQ-REPNUXLXSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-3-22-15(20)8-12-10-23-16(17)18(12)9-14(19)11-4-6-13(21-2)7-5-11/h4-8,14,17,19H,3,9-10H2,1-2H3/b12-8+,17-16-.
What are the key properties of ethyl (2E)-2-[3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-imino-1,3-thiazolidin-4-ylidene]acetate?
ethyl (2E)-2-[3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-imino-1,3-thiazolidin-4-ylidene]acetate has a molecular weight of 336.41 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-imino-1,3-thiazolidin-4-ylidene]acetate is sourced from PubChem (CID 10019903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).