methyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

C17H18N2O8S2 — CID 43953040

IUPACmethyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)C(C)=O)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C17H18N2O8S2/c1-4-27-15(22)8-19-12-6-5-11(16(23)26-3)7-13(12)28-17(19)18-14(21)9-29(24,25)10(2)20/h5-7H,4,8-9H2,1-3H3/b18-17-
InChIKeyUZLMWBUUDCDNSI-ZCXUNETKSA-N
MW442.47 g/mol
LogP0.44
Rot. Bonds6

About methyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

methyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 43953040) has the molecular formula C17H18N2O8S2 and a molecular weight of 442.47 g/mol. Its IUPAC name is methyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
PubChem CID43953040
Molecular FormulaC17H18N2O8S2
Molecular Weight442.47 g/mol
Exact Mass442.05
IUPAC Namemethyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)C(C)=O)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C17H18N2O8S2/c1-4-27-15(22)8-19-12-6-5-11(16(23)26-3)7-13(12)28-17(19)18-14(21)9-29(24,25)10(2)20/h5-7H,4,8-9H2,1-3H3/b18-17-
InChIKeyUZLMWBUUDCDNSI-ZCXUNETKSA-N
XLogP0.44
TPSA138.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate 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

ethyl 2-(2-acetylsulfonylacetyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 3495296
ethyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3250975
methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate
CID 4228593
methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 25406944
ethyl 3-(2-methoxy-2-oxoethyl)-2-[2-(4-methoxyphenyl)sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate
CID 41322450
methyl 2-(4-chlorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4148618
methyl 3-(2-ethoxy-2-oxoethyl)-2-(4-fluorobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4673497
methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate
CID 3472621
methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate
CID 16848354
methyl 3-(2-ethoxy-2-oxoethyl)-2-(3-methylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4654101
methyl 2-(2,6-difluorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 3388451
methyl 3-(2-ethoxy-2-oxoethyl)-2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 121044560

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (CID 43953040) is methyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is CCOC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)C(C)=O)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is UZLMWBUUDCDNSI-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H18N2O8S2/c1-4-27-15(22)8-19-12-6-5-11(16(23)26-3)7-13(12)28-17(19)18-14(21)9-29(24,25)10(2)20/h5-7H,4,8-9H2,1-3H3/b18-17-.
What are the key properties of methyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
methyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 442.47 g/mol, XLogP of 0.44, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 43953040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).