N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide

C20H27N3O5S2 — CID 5056392

IUPACN-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
SMILESCCOCCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCC2)sc2cc(C)ccc21
InChIInChI=1S/C20H27N3O5S2/c1-3-28-11-10-23-16-7-6-15(2)12-17(16)29-20(23)21-18(24)13-30(26,27)14-19(25)22-8-4-5-9-22/h6-7,12H,3-5,8-11,13-14H2,1-2H3/b21-20-
InChIKeyFBEAKNUPFLFBFO-MRCUWXFGSA-N
MW453.59 g/mol
LogP1.51
Rot. Bonds8

About N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide

N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide (PubChem CID 5056392) has the molecular formula C20H27N3O5S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
PubChem CID5056392
Molecular FormulaC20H27N3O5S2
Molecular Weight453.59 g/mol
Exact Mass453.14
IUPAC NameN-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
SMILESCCOCCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCC2)sc2cc(C)ccc21
InChIInChI=1S/C20H27N3O5S2/c1-3-28-11-10-23-16-7-6-15(2)12-17(16)29-20(23)21-18(24)13-30(26,27)14-19(25)22-8-4-5-9-22/h6-7,12H,3-5,8-11,13-14H2,1-2H3/b21-20-
InChIKeyFBEAKNUPFLFBFO-MRCUWXFGSA-N
XLogP1.51
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide
CID 5055837
N-cyclohexyl-2-[2-[[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetamide
CID 4607912
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide
CID 4606162
N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
CID 4615957
ethyl 2-[6-fluoro-2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3472623
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide
CID 4129113
ethyl 2-[2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 4169276
2-(2,4-dimethylphenyl)-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]acetamide
CID 42524685
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide
CID 4559034
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonyl-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 3411320
N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide
CID 4113158
ethyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3250975

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide (CID 5056392) is N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide is CCOCCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCC2)sc2cc(C)ccc21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide?
The InChIKey is FBEAKNUPFLFBFO-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H27N3O5S2/c1-3-28-11-10-23-16-7-6-15(2)12-17(16)29-20(23)21-18(24)13-30(26,27)14-19(25)22-8-4-5-9-22/h6-7,12H,3-5,8-11,13-14H2,1-2H3/b21-20-.
What are the key properties of N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide?
N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide has a molecular weight of 453.59 g/mol, XLogP of 1.51, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide is sourced from PubChem (CID 5056392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).