N-(1,3-benzothiazol-2-ylsulfonyl)-N-prop-2-enylacetamide

C12H12N2O3S2 — CID 175248868

IUPACN-(1,3-benzothiazol-2-ylsulfonyl)-N-prop-2-enylacetamide
SMILESC=CCN(C(C)=O)S(=O)(=O)c1nc2ccccc2s1
InChIInChI=1S/C12H12N2O3S2/c1-3-8-14(9(2)15)19(16,17)12-13-10-6-4-5-7-11(10)18-12/h3-7H,1,8H2,2H3
InChIKeyTZDZUAVQOIQDLX-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.02
Rot. Bonds4

About N-(1,3-benzothiazol-2-ylsulfonyl)-N-prop-2-enylacetamide

N-(1,3-benzothiazol-2-ylsulfonyl)-N-prop-2-enylacetamide (PubChem CID 175248868) has the molecular formula C12H12N2O3S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylsulfonyl)-N-prop-2-enylacetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylsulfonyl)-N-prop-2-enylacetamide
PubChem CID175248868
Molecular FormulaC12H12N2O3S2
Molecular Weight296.37 g/mol
Exact Mass296.03
IUPAC NameN-(1,3-benzothiazol-2-ylsulfonyl)-N-prop-2-enylacetamide
SMILESC=CCN(C(C)=O)S(=O)(=O)c1nc2ccccc2s1
InChIInChI=1S/C12H12N2O3S2/c1-3-8-14(9(2)15)19(16,17)12-13-10-6-4-5-7-11(10)18-12/h3-7H,1,8H2,2H3
InChIKeyTZDZUAVQOIQDLX-UHFFFAOYSA-N
XLogP2.02
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-prop-2-enylsulfonyl-1,3-benzothiazole
CID 701066
2-(1,3-benzothiazol-2-ylsulfonyl)-1-[4-[2-(1,3-benzothiazol-2-ylsulfonyl)acetyl]phenyl]ethanone
CID 3530189
2-[(2Z,4E)-3-methylhexa-2,4-dienyl]sulfonyl-1,3-benzothiazole
CID 135132913
(E)-5-(1,3-benzothiazol-2-ylsulfonyl)pent-2-en-1-ol
CID 46177813
2-[(Z)-2-(benzenesulfonyl)ethenyl]sulfonyl-1,3-benzothiazole
CID 155105423
2-(1-phenylethylsulfonyl)-1,3-benzothiazole
CID 13383609
N-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]prop-2-en-1-amine
CID 44604973
N-(1,3-benzothiazol-2-yl)-4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(dimethylamino)propyl]benzamide
CID 41027090
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylsulfonyl]-1,3-benzothiazole
CID 11313020
2-(1-fluorobutylsulfonyl)-1,3-benzothiazole
CID 44605360
potassium;1,3-benzothiazole-2-sulfonate;hydrate
CID 44726049
methyl (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropanoate
CID 101477114

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylsulfonyl)-N-prop-2-enylacetamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylsulfonyl)-N-prop-2-enylacetamide (CID 175248868) is N-(1,3-benzothiazol-2-ylsulfonyl)-N-prop-2-enylacetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylsulfonyl)-N-prop-2-enylacetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylsulfonyl)-N-prop-2-enylacetamide is C=CCN(C(C)=O)S(=O)(=O)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylsulfonyl)-N-prop-2-enylacetamide?
The InChIKey is TZDZUAVQOIQDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S2/c1-3-8-14(9(2)15)19(16,17)12-13-10-6-4-5-7-11(10)18-12/h3-7H,1,8H2,2H3.
What are the key properties of N-(1,3-benzothiazol-2-ylsulfonyl)-N-prop-2-enylacetamide?
N-(1,3-benzothiazol-2-ylsulfonyl)-N-prop-2-enylacetamide has a molecular weight of 296.37 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylsulfonyl)-N-prop-2-enylacetamide is sourced from PubChem (CID 175248868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).