3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-4-ethoxyaniline

C12H18N2O3S — CID 43619967

IUPAC3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-4-ethoxyaniline
SMILESCCOc1ccc(N)cc1CN1CCCS1(=O)=O
InChIInChI=1S/C12H18N2O3S/c1-2-17-12-5-4-11(13)8-10(12)9-14-6-3-7-18(14,15)16/h4-5,8H,2-3,6-7,9,13H2,1H3
InChIKeyGWOCRJCNMZEZNK-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.20
Rot. Bonds4

About 3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-4-ethoxyaniline

3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-4-ethoxyaniline (PubChem CID 43619967) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-4-ethoxyaniline.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-4-ethoxyaniline
PubChem CID43619967
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-4-ethoxyaniline
SMILESCCOc1ccc(N)cc1CN1CCCS1(=O)=O
InChIInChI=1S/C12H18N2O3S/c1-2-17-12-5-4-11(13)8-10(12)9-14-6-3-7-18(14,15)16/h4-5,8H,2-3,6-7,9,13H2,1H3
InChIKeyGWOCRJCNMZEZNK-UHFFFAOYSA-N
XLogP1.20
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-ethoxyphenyl)methyl]thiazinane 1,1-dioxide
CID 82134330
4-ethoxy-3-[(4-ethylpiperazin-1-yl)methyl]aniline
CID 43259559
4-ethoxy-3-(thiomorpholin-4-ylmethyl)aniline
CID 43259646
3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-4-ethoxyaniline
CID 79182339
3-[(4,4-diethylpiperidin-1-yl)methyl]-4-ethoxyaniline
CID 63157257
2-[(2-methoxy-5-methylphenyl)methyl]thiazinane 1,1-dioxide
CID 82134338
4-[(5-amino-2-ethoxyphenyl)methyl]morpholin-3-one
CID 79469208
4-ethoxy-3-(propoxymethyl)aniline
CID 43260240
4-ethoxy-3-[(3-methoxy-3-methylpiperidin-1-yl)methyl]aniline
CID 107390802
4-[(1,1-dioxothiazinan-2-yl)methyl]aniline
CID 83824828
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methoxyaniline
CID 43581167
3-(diethylaminomethyl)-4-ethoxyaniline
CID 12703368

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-4-ethoxyaniline?
The IUPAC name of 3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-4-ethoxyaniline (CID 43619967) is 3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-4-ethoxyaniline.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-4-ethoxyaniline?
The canonical SMILES for 3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-4-ethoxyaniline is CCOc1ccc(N)cc1CN1CCCS1(=O)=O.
What is the InChIKey of 3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-4-ethoxyaniline?
The InChIKey is GWOCRJCNMZEZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-2-17-12-5-4-11(13)8-10(12)9-14-6-3-7-18(14,15)16/h4-5,8H,2-3,6-7,9,13H2,1H3.
What are the key properties of 3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-4-ethoxyaniline?
3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-4-ethoxyaniline has a molecular weight of 270.35 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-4-ethoxyaniline is sourced from PubChem (CID 43619967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).