N-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,3-dimethylbutanamide

C21H28N2O5S — CID 8918637

IUPACN-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,3-dimethylbutanamide
SMILESCCOc1ccc(/C=C2\SC(=O)N(CCNC(=O)CC(C)(C)C)C2=O)cc1OC
InChIInChI=1S/C21H28N2O5S/c1-6-28-15-8-7-14(11-16(15)27-5)12-17-19(25)23(20(26)29-17)10-9-22-18(24)13-21(2,3)4/h7-8,11-12H,6,9-10,13H2,1-5H3,(H,22,24)/b17-12-
InChIKeyASVDNYMSMXBKIU-ATVHPVEESA-N
MW420.53 g/mol
LogP3.68
Rot. Bonds8

About N-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,3-dimethylbutanamide

N-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,3-dimethylbutanamide (PubChem CID 8918637) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is N-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,3-dimethylbutanamide
PubChem CID8918637
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC NameN-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,3-dimethylbutanamide
SMILESCCOc1ccc(/C=C2\SC(=O)N(CCNC(=O)CC(C)(C)C)C2=O)cc1OC
InChIInChI=1S/C21H28N2O5S/c1-6-28-15-8-7-14(11-16(15)27-5)12-17-19(25)23(20(26)29-17)10-9-22-18(24)13-21(2,3)4/h7-8,11-12H,6,9-10,13H2,1-5H3,(H,22,24)/b17-12-
InChIKeyASVDNYMSMXBKIU-ATVHPVEESA-N
XLogP3.68
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-cyclopentyl-N-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 6214440
1-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-propylthiourea
CID 8742708
(E)-N-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylprop-2-enamide
CID 6045687
N-[2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methoxyphenoxy)propanamide
CID 4833293
2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2023045
N-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylsulfanylbenzamide
CID 16550495
3,3-dimethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]butanamide
CID 8923495
N-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methoxyphenyl)acetamide
CID 6180361
N-[2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-pyrrolidin-1-ium-1-ylacetamide
CID 8901522
2-(2,4-dichlorophenoxy)-N-[2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 3986239
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(hydroxymethyl)-1,3-thiazolidine-2,4-dione
CID 75538988
2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)acetamide
CID 2894109

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,3-dimethylbutanamide (CID 8918637) is N-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,3-dimethylbutanamide is CCOc1ccc(/C=C2\SC(=O)N(CCNC(=O)CC(C)(C)C)C2=O)cc1OC.
What is the InChIKey of N-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,3-dimethylbutanamide?
The InChIKey is ASVDNYMSMXBKIU-ATVHPVEESA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-6-28-15-8-7-14(11-16(15)27-5)12-17-19(25)23(20(26)29-17)10-9-22-18(24)13-21(2,3)4/h7-8,11-12H,6,9-10,13H2,1-5H3,(H,22,24)/b17-12-.
What are the key properties of N-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,3-dimethylbutanamide?
N-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,3-dimethylbutanamide has a molecular weight of 420.53 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 8918637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).