N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide

C21H27N3O5S2 — CID 4559034

IUPACN-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide
SMILESC=CCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCCC2)sc2cc(OCC)ccc21
InChIInChI=1S/C21H27N3O5S2/c1-3-10-24-17-9-8-16(29-4-2)13-18(17)30-21(24)22-19(25)14-31(27,28)15-20(26)23-11-6-5-7-12-23/h3,8-9,13H,1,4-7,10-12,14-15H2,2H3/b22-21-
InChIKeyFZJWUWWJWTZKAE-DQRAZIAOSA-N
MW465.60 g/mol
LogP2.14
Rot. Bonds8

About N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide

N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide (PubChem CID 4559034) has the molecular formula C21H27N3O5S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide.

Molecular Properties

Compound NameN-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide
PubChem CID4559034
Molecular FormulaC21H27N3O5S2
Molecular Weight465.60 g/mol
Exact Mass465.14
IUPAC NameN-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide
SMILESC=CCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCCC2)sc2cc(OCC)ccc21
InChIInChI=1S/C21H27N3O5S2/c1-3-10-24-17-9-8-16(29-4-2)13-18(17)30-21(24)22-19(25)14-31(27,28)15-20(26)23-11-6-5-7-12-23/h3,8-9,13H,1,4-7,10-12,14-15H2,2H3/b22-21-
InChIKeyFZJWUWWJWTZKAE-DQRAZIAOSA-N
XLogP2.14
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
CID 4615957
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide
CID 3335499
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 4159387
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide
CID 4082690
N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
CID 4142836
ethyl 4-[2-[2-[(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]piperazine-1-carboxylate
CID 3434525
ethyl 2-[6-ethoxy-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3637726
2-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 3543180
N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
CID 5056392
methyl 2-[6-ethoxy-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3669065
ethyl 2-[6-fluoro-2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3472623
N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide
CID 4113158

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide?
The IUPAC name of N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide (CID 4559034) is N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide.
What is the SMILES notation for N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide?
The canonical SMILES for N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide is C=CCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCCC2)sc2cc(OCC)ccc21.
What is the InChIKey of N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide?
The InChIKey is FZJWUWWJWTZKAE-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H27N3O5S2/c1-3-10-24-17-9-8-16(29-4-2)13-18(17)30-21(24)22-19(25)14-31(27,28)15-20(26)23-11-6-5-7-12-23/h3,8-9,13H,1,4-7,10-12,14-15H2,2H3/b22-21-.
What are the key properties of N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide?
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide has a molecular weight of 465.60 g/mol, XLogP of 2.14, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide is sourced from PubChem (CID 4559034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).