N-(2-aminoethyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide

C13H17N3O4S — CID 119385002

IUPACN-(2-aminoethyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
SMILESCC(C)N1C(=O)c2ccc(C(=O)NCCN)cc2S1(=O)=O
InChIInChI=1S/C13H17N3O4S/c1-8(2)16-13(18)10-4-3-9(12(17)15-6-5-14)7-11(10)21(16,19)20/h3-4,7-8H,5-6,14H2,1-2H3,(H,15,17)
InChIKeyABOKQETXCJZBLR-UHFFFAOYSA-N
MW311.36 g/mol
LogP-0.07
Rot. Bonds4

About N-(2-aminoethyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide

N-(2-aminoethyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide (PubChem CID 119385002) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is N-(2-aminoethyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
PubChem CID119385002
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC NameN-(2-aminoethyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
SMILESCC(C)N1C(=O)c2ccc(C(=O)NCCN)cc2S1(=O)=O
InChIInChI=1S/C13H17N3O4S/c1-8(2)16-13(18)10-4-3-9(12(17)15-6-5-14)7-11(10)21(16,19)20/h3-4,7-8H,5-6,14H2,1-2H3,(H,15,17)
InChIKeyABOKQETXCJZBLR-UHFFFAOYSA-N
XLogP-0.07
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(cyclohexanecarbonylamino)ethyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 55854787
N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 120652306
N-(3-methyl-2-phenylbutyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 60511192
1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 119393951
N-[1-(aminomethyl)cyclopentyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 119567891
1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119393950
N'-(2-fluorobenzoyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbohydrazide
CID 55822548
N-[1-(2,6-difluorophenyl)propan-2-yl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 55876661
N-(1-amino-2,4-dimethylpentan-2-yl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119599882
N-[(5-bromothiophen-2-yl)methyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 55852544
N-(1-aminohexan-2-yl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119668157
1,1,3-trioxo-2-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119513990

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?
The IUPAC name of N-(2-aminoethyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide (CID 119385002) is N-(2-aminoethyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide is CC(C)N1C(=O)c2ccc(C(=O)NCCN)cc2S1(=O)=O.
What is the InChIKey of N-(2-aminoethyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?
The InChIKey is ABOKQETXCJZBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-8(2)16-13(18)10-4-3-9(12(17)15-6-5-14)7-11(10)21(16,19)20/h3-4,7-8H,5-6,14H2,1-2H3,(H,15,17).
What are the key properties of N-(2-aminoethyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?
N-(2-aminoethyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide has a molecular weight of 311.36 g/mol, XLogP of -0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide is sourced from PubChem (CID 119385002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).