2-(2,4-dioxo-5-propan-2-ylidene-1,3-thiazolidin-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide

C17H20N2O4S — CID 18808977

IUPAC2-(2,4-dioxo-5-propan-2-ylidene-1,3-thiazolidin-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CN2C(=O)SC(=C(C)C)C2=O)cc1
InChIInChI=1S/C17H20N2O4S/c1-11(2)15-16(21)19(17(22)24-15)10-14(20)18-9-8-12-4-6-13(23-3)7-5-12/h4-7H,8-10H2,1-3H3,(H,18,20)
InChIKeyGEVBTRNKAYAVQC-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.34
Rot. Bonds6

About 2-(2,4-dioxo-5-propan-2-ylidene-1,3-thiazolidin-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide

2-(2,4-dioxo-5-propan-2-ylidene-1,3-thiazolidin-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide (PubChem CID 18808977) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 2-(2,4-dioxo-5-propan-2-ylidene-1,3-thiazolidin-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(2,4-dioxo-5-propan-2-ylidene-1,3-thiazolidin-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
PubChem CID18808977
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name2-(2,4-dioxo-5-propan-2-ylidene-1,3-thiazolidin-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CN2C(=O)SC(=C(C)C)C2=O)cc1
InChIInChI=1S/C17H20N2O4S/c1-11(2)15-16(21)19(17(22)24-15)10-14(20)18-9-8-12-4-6-13(23-3)7-5-12/h4-7H,8-10H2,1-3H3,(H,18,20)
InChIKeyGEVBTRNKAYAVQC-UHFFFAOYSA-N
XLogP2.34
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1,3-dioxoisoindol-2-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 699193
2-(2,5-dimethylpyrrol-1-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 110688801
2-(2,5-dioxoimidazolidin-1-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 110686711
2-[(4S)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-phenylethyl)acetamide
CID 8507184
2-(3,5-diiodo-4-oxo-1-pyridinyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 4844140
2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 78149648
2-[(4R)-4-(furan-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 92785314
N-[2-(4-methoxyphenyl)ethyl]-2-(4-methyl-4-naphthalen-1-yl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 42964333
3-acetamido-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 8896928
3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 2093025
N-[2-(4-methoxyphenyl)ethyl]-2-[4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 42898006
N-[2-(4-methoxyphenyl)ethyl]-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]acetamide
CID 52905272

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-5-propan-2-ylidene-1,3-thiazolidin-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-(2,4-dioxo-5-propan-2-ylidene-1,3-thiazolidin-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide (CID 18808977) is 2-(2,4-dioxo-5-propan-2-ylidene-1,3-thiazolidin-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(2,4-dioxo-5-propan-2-ylidene-1,3-thiazolidin-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-(2,4-dioxo-5-propan-2-ylidene-1,3-thiazolidin-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)CN2C(=O)SC(=C(C)C)C2=O)cc1.
What is the InChIKey of 2-(2,4-dioxo-5-propan-2-ylidene-1,3-thiazolidin-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The InChIKey is GEVBTRNKAYAVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-11(2)15-16(21)19(17(22)24-15)10-14(20)18-9-8-12-4-6-13(23-3)7-5-12/h4-7H,8-10H2,1-3H3,(H,18,20).
What are the key properties of 2-(2,4-dioxo-5-propan-2-ylidene-1,3-thiazolidin-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide?
2-(2,4-dioxo-5-propan-2-ylidene-1,3-thiazolidin-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide has a molecular weight of 348.42 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-5-propan-2-ylidene-1,3-thiazolidin-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 18808977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).