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

C19H22ClN3O4S2 — CID 4082690

IUPACN-(6-chloro-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(Cl)ccc21
InChIInChI=1S/C19H22ClN3O4S2/c1-2-8-23-15-7-6-14(20)11-16(15)28-19(23)21-17(24)12-29(26,27)13-18(25)22-9-4-3-5-10-22/h2,6-7,11H,1,3-5,8-10,12-13H2/b21-19-
InChIKeyOKXIBIMUZAMCMM-VZCXRCSSSA-N
MW455.99 g/mol
LogP2.40
Rot. Bonds6

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

N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide (PubChem CID 4082690) has the molecular formula C19H22ClN3O4S2 and a molecular weight of 455.99 g/mol. Its IUPAC name is N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide.

Molecular Properties

Compound NameN-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide
PubChem CID4082690
Molecular FormulaC19H22ClN3O4S2
Molecular Weight455.99 g/mol
Exact Mass455.07
IUPAC NameN-(6-chloro-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(Cl)ccc21
InChIInChI=1S/C19H22ClN3O4S2/c1-2-8-23-15-7-6-14(20)11-16(15)28-19(23)21-17(24)12-29(26,27)13-18(25)22-9-4-3-5-10-22/h2,6-7,11H,1,3-5,8-10,12-13H2/b21-19-
InChIKeyOKXIBIMUZAMCMM-VZCXRCSSSA-N
XLogP2.40
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
CID 4142836
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide
CID 4559034
N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
CID 5084826
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide
CID 4606162
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetamide
CID 3420141
2-acetylsulfonyl-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 5130295
N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide
CID 4178398
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide
CID 3361114
ethyl 2-[[2-[2-[(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5087009
N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide
CID 4113158
N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
CID 4615957
ethyl 2-[[2-[2-[(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3713898

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide?
The IUPAC name of N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide (CID 4082690) is N-(6-chloro-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-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide?
The canonical SMILES for N-(6-chloro-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(Cl)ccc21.
What is the InChIKey of N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide?
The InChIKey is OKXIBIMUZAMCMM-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H22ClN3O4S2/c1-2-8-23-15-7-6-14(20)11-16(15)28-19(23)21-17(24)12-29(26,27)13-18(25)22-9-4-3-5-10-22/h2,6-7,11H,1,3-5,8-10,12-13H2/b21-19-.
What are the key properties of N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide?
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide has a molecular weight of 455.99 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide is sourced from PubChem (CID 4082690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).