[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate

C17H16N2O5S2 — CID 135798300

IUPAC[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
SMILESCc1cc(C(=O)COC(=O)C/N=C2\NS(=O)(=O)c3ccccc32)c(C)s1
InChIInChI=1S/C17H16N2O5S2/c1-10-7-13(11(2)25-10)14(20)9-24-16(21)8-18-17-12-5-3-4-6-15(12)26(22,23)19-17/h3-7H,8-9H2,1-2H3,(H,18,19)
InChIKeyWIKZHJZDZQCKIP-UHFFFAOYSA-N
MW392.46 g/mol
LogP1.83
Rot. Bonds5

About [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate

[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate (PubChem CID 135798300) has the molecular formula C17H16N2O5S2 and a molecular weight of 392.46 g/mol. Its IUPAC name is [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate.

Molecular Properties

Compound Name[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
PubChem CID135798300
Molecular FormulaC17H16N2O5S2
Molecular Weight392.46 g/mol
Exact Mass392.05
IUPAC Name[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
SMILESCc1cc(C(=O)COC(=O)C/N=C2\NS(=O)(=O)c3ccccc32)c(C)s1
InChIInChI=1S/C17H16N2O5S2/c1-10-7-13(11(2)25-10)14(20)9-24-16(21)8-18-17-12-5-3-4-6-15(12)26(22,23)19-17/h3-7H,8-9H2,1-2H3,(H,18,19)
InChIKeyWIKZHJZDZQCKIP-UHFFFAOYSA-N
XLogP1.83
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766380
[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135902951
(2-oxo-2-piperidin-1-ylethyl) 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766589
[2-(azepan-1-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766524
[2-(2,5-diethylphenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135889373
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766471
(4-amino-3-cyano-2-oxopent-3-enyl) 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135447933
[2-(2,5-difluorophenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135583023
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 136748825
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925637
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135850517
[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766450

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
The IUPAC name of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate (CID 135798300) is [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate.
What is the SMILES notation for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
The canonical SMILES for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate is Cc1cc(C(=O)COC(=O)C/N=C2\NS(=O)(=O)c3ccccc32)c(C)s1.
What is the InChIKey of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
The InChIKey is WIKZHJZDZQCKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S2/c1-10-7-13(11(2)25-10)14(20)9-24-16(21)8-18-17-12-5-3-4-6-15(12)26(22,23)19-17/h3-7H,8-9H2,1-2H3,(H,18,19).
What are the key properties of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate has a molecular weight of 392.46 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate is sourced from PubChem (CID 135798300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).