N-[2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-pyrrolidin-1-ium-1-ylacetamide

C20H26N3O5S+ — CID 8901522

IUPACN-[2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-pyrrolidin-1-ium-1-ylacetamide
SMILESCOc1ccc(/C=C2\SC(=O)N(CCNC(=O)C[NH+]3CCCC3)C2=O)cc1OC
InChIInChI=1S/C20H25N3O5S/c1-27-15-6-5-14(11-16(15)28-2)12-17-19(25)23(20(26)29-17)10-7-21-18(24)13-22-8-3-4-9-22/h5-6,11-12H,3-4,7-10,13H2,1-2H3,(H,21,24)/p+1/b17-12-
InChIKeyNIQVLYCIZHIQSU-ATVHPVEESA-O
MW420.51 g/mol
LogP0.54
Rot. Bonds8

About N-[2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-pyrrolidin-1-ium-1-ylacetamide

N-[2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-pyrrolidin-1-ium-1-ylacetamide (PubChem CID 8901522) has the molecular formula C20H26N3O5S+ and a molecular weight of 420.51 g/mol. Its IUPAC name is N-[2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-pyrrolidin-1-ium-1-ylacetamide.

Molecular Properties

Compound NameN-[2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-pyrrolidin-1-ium-1-ylacetamide
PubChem CID8901522
Molecular FormulaC20H26N3O5S+
Molecular Weight420.51 g/mol
Exact Mass420.16
IUPAC NameN-[2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-pyrrolidin-1-ium-1-ylacetamide
SMILESCOc1ccc(/C=C2\SC(=O)N(CCNC(=O)C[NH+]3CCCC3)C2=O)cc1OC
InChIInChI=1S/C20H25N3O5S/c1-27-15-6-5-14(11-16(15)28-2)12-17-19(25)23(20(26)29-17)10-7-21-18(24)13-22-8-3-4-9-22/h5-6,11-12H,3-4,7-10,13H2,1-2H3,(H,21,24)/p+1/b17-12-
InChIKeyNIQVLYCIZHIQSU-ATVHPVEESA-O
XLogP0.54
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 50.54
H-Bond Donors ≤ 52
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

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-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methoxyphenoxy)propanamide
CID 4833293
2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)acetamide
CID 2894109
2-(3,4-dimethoxyphenyl)-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 4561311
2-cyclopentyl-N-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 6214440
2-chloro-N-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 98401304
2-(2,4-dichlorophenoxy)-N-[2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 3986239
N-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,3-dimethylbutanamide
CID 8918637
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 26210942
2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 2894896
N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylpentanamide
CID 24641018
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(hydroxymethyl)-1,3-thiazolidine-2,4-dione
CID 75538988

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-pyrrolidin-1-ium-1-ylacetamide?
The IUPAC name of 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) is N-[2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-pyrrolidin-1-ium-1-ylacetamide.
What is the SMILES notation for N-[2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-pyrrolidin-1-ium-1-ylacetamide?
The canonical SMILES for N-[2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-pyrrolidin-1-ium-1-ylacetamide is COc1ccc(/C=C2\SC(=O)N(CCNC(=O)C[NH+]3CCCC3)C2=O)cc1OC.
What is the InChIKey of N-[2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-pyrrolidin-1-ium-1-ylacetamide?
The InChIKey is NIQVLYCIZHIQSU-ATVHPVEESA-O. The full InChI is InChI=1S/C20H25N3O5S/c1-27-15-6-5-14(11-16(15)28-2)12-17-19(25)23(20(26)29-17)10-7-21-18(24)13-22-8-3-4-9-22/h5-6,11-12H,3-4,7-10,13H2,1-2H3,(H,21,24)/p+1/b17-12-.
What are the key properties of N-[2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-pyrrolidin-1-ium-1-ylacetamide?
N-[2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-pyrrolidin-1-ium-1-ylacetamide has a molecular weight of 420.51 g/mol, XLogP of 0.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-pyrrolidin-1-ium-1-ylacetamide is sourced from PubChem (CID 8901522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).