ethyl 2-[(5E)-5-[[2-(3-anilino-3-oxopropoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C24H24N2O7S — CID 6181417

IUPACethyl 2-[(5E)-5-[[2-(3-anilino-3-oxopropoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)S/C(=C/c2cccc(OC)c2OCCC(=O)Nc2ccccc2)C1=O
InChIInChI=1S/C24H24N2O7S/c1-3-32-21(28)15-26-23(29)19(34-24(26)30)14-16-8-7-11-18(31-2)22(16)33-13-12-20(27)25-17-9-5-4-6-10-17/h4-11,14H,3,12-13,15H2,1-2H3,(H,25,27)/b19-14+
InChIKeyXINWIVGFRZNWMM-XMHGGMMESA-N
MW484.53 g/mol
LogP3.70
Rot. Bonds10

About ethyl 2-[(5E)-5-[[2-(3-anilino-3-oxopropoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

ethyl 2-[(5E)-5-[[2-(3-anilino-3-oxopropoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 6181417) has the molecular formula C24H24N2O7S and a molecular weight of 484.53 g/mol. Its IUPAC name is ethyl 2-[(5E)-5-[[2-(3-anilino-3-oxopropoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5E)-5-[[2-(3-anilino-3-oxopropoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID6181417
Molecular FormulaC24H24N2O7S
Molecular Weight484.53 g/mol
Exact Mass484.13
IUPAC Nameethyl 2-[(5E)-5-[[2-(3-anilino-3-oxopropoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)S/C(=C/c2cccc(OC)c2OCCC(=O)Nc2ccccc2)C1=O
InChIInChI=1S/C24H24N2O7S/c1-3-32-21(28)15-26-23(29)19(34-24(26)30)14-16-8-7-11-18(31-2)22(16)33-13-12-20(27)25-17-9-5-4-6-10-17/h4-11,14H,3,12-13,15H2,1-2H3,(H,25,27)/b19-14+
InChIKeyXINWIVGFRZNWMM-XMHGGMMESA-N
XLogP3.70
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[5-[(2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 75338987
2-[2-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide
CID 22775929
2-[2-[(E)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate
CID 7323920
2-[2-methoxy-6-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126131619
2-[(5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126179066
ethyl 2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642666
2-[2-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide
CID 126073198
2-[(5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 126160564
2-[2-ethoxy-6-[[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 4910214
2-[2-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 2188548
(2R)-2-[2-methoxy-6-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 126241959
N-(3-chloro-4-methoxyphenyl)-2-[5-[(2-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 3923133

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5E)-5-[[2-(3-anilino-3-oxopropoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(5E)-5-[[2-(3-anilino-3-oxopropoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 6181417) is ethyl 2-[(5E)-5-[[2-(3-anilino-3-oxopropoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(5E)-5-[[2-(3-anilino-3-oxopropoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(5E)-5-[[2-(3-anilino-3-oxopropoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCOC(=O)CN1C(=O)S/C(=C/c2cccc(OC)c2OCCC(=O)Nc2ccccc2)C1=O.
What is the InChIKey of ethyl 2-[(5E)-5-[[2-(3-anilino-3-oxopropoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is XINWIVGFRZNWMM-XMHGGMMESA-N. The full InChI is InChI=1S/C24H24N2O7S/c1-3-32-21(28)15-26-23(29)19(34-24(26)30)14-16-8-7-11-18(31-2)22(16)33-13-12-20(27)25-17-9-5-4-6-10-17/h4-11,14H,3,12-13,15H2,1-2H3,(H,25,27)/b19-14+.
What are the key properties of ethyl 2-[(5E)-5-[[2-(3-anilino-3-oxopropoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
ethyl 2-[(5E)-5-[[2-(3-anilino-3-oxopropoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 484.53 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5E)-5-[[2-(3-anilino-3-oxopropoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 6181417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).