[2-ethoxy-4-[[3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate

C30H30N2O4S — CID 3547138

IUPAC[2-ethoxy-4-[[3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
SMILESCCOc1cc(C=C2S/C(=N\c3ccccc3CC)N(c3ccccc3CC)C2=O)ccc1OC(C)=O
InChIInChI=1S/C30H30N2O4S/c1-5-22-12-8-10-14-24(22)31-30-32(25-15-11-9-13-23(25)6-2)29(34)28(37-30)19-21-16-17-26(36-20(4)33)27(18-21)35-7-3/h8-19H,5-7H2,1-4H3/b28-19?,31-30-
InChIKeyLEMDFQJSBHQJBH-APRQGVHRSA-N
MW514.65 g/mol
LogP6.94
Rot. Bonds8

About [2-ethoxy-4-[[3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate

[2-ethoxy-4-[[3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate (PubChem CID 3547138) has the molecular formula C30H30N2O4S and a molecular weight of 514.65 g/mol. Its IUPAC name is [2-ethoxy-4-[[3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-ethoxy-4-[[3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
PubChem CID3547138
Molecular FormulaC30H30N2O4S
Molecular Weight514.65 g/mol
Exact Mass514.19
IUPAC Name[2-ethoxy-4-[[3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
SMILESCCOc1cc(C=C2S/C(=N\c3ccccc3CC)N(c3ccccc3CC)C2=O)ccc1OC(C)=O
InChIInChI=1S/C30H30N2O4S/c1-5-22-12-8-10-14-24(22)31-30-32(25-15-11-9-13-23(25)6-2)29(34)28(37-30)19-21-16-17-26(36-20(4)33)27(18-21)35-7-3/h8-19H,5-7H2,1-4H3/b28-19?,31-30-
InChIKeyLEMDFQJSBHQJBH-APRQGVHRSA-N
XLogP6.94
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-ethoxy-4-[(E)-[3-(2-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27421515
5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 4231516
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 9486781
(5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 6112188
(5Z)-2-(2-ethylphenyl)imino-5-[(3-methoxy-4-propoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 8990648
methyl 2-[2-methoxy-4-[(Z)-[3-(2-methylphenyl)-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 46886142
(5E)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 9486897
(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 9485560
(5E)-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-5-[(Z)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-thiazolidin-4-one
CID 96882689
[4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] acetate
CID 124663714
2-[2-ethoxy-4-[(E)-[2-(2-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
CID 9485672
(5E)-2-(2-chlorophenyl)imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9486213

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[[3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate?
The IUPAC name of [2-ethoxy-4-[[3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate (CID 3547138) is [2-ethoxy-4-[[3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate.
What is the SMILES notation for [2-ethoxy-4-[[3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate?
The canonical SMILES for [2-ethoxy-4-[[3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate is CCOc1cc(C=C2S/C(=N\c3ccccc3CC)N(c3ccccc3CC)C2=O)ccc1OC(C)=O.
What is the InChIKey of [2-ethoxy-4-[[3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate?
The InChIKey is LEMDFQJSBHQJBH-APRQGVHRSA-N. The full InChI is InChI=1S/C30H30N2O4S/c1-5-22-12-8-10-14-24(22)31-30-32(25-15-11-9-13-23(25)6-2)29(34)28(37-30)19-21-16-17-26(36-20(4)33)27(18-21)35-7-3/h8-19H,5-7H2,1-4H3/b28-19?,31-30-.
What are the key properties of [2-ethoxy-4-[[3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate?
[2-ethoxy-4-[[3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate has a molecular weight of 514.65 g/mol, XLogP of 6.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[[3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate is sourced from PubChem (CID 3547138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).