N-(2-aminoethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide

C11H14N4O3S — CID 137019837

IUPACN-(2-aminoethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
SMILESNCCNC(=O)C/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C11H14N4O3S/c12-5-6-13-10(16)7-14-11-8-3-1-2-4-9(8)19(17,18)15-11/h1-4H,5-7,12H2,(H,13,16)(H,14,15)
InChIKeyAKZGTCRTCZIGRC-UHFFFAOYSA-N
MW282.33 g/mol
LogP-1.20
Rot. Bonds4

About N-(2-aminoethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide

N-(2-aminoethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide (PubChem CID 137019837) has the molecular formula C11H14N4O3S and a molecular weight of 282.33 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
PubChem CID137019837
Molecular FormulaC11H14N4O3S
Molecular Weight282.33 g/mol
Exact Mass282.08
IUPAC NameN-(2-aminoethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
SMILESNCCNC(=O)C/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C11H14N4O3S/c12-5-6-13-10(16)7-14-11-8-3-1-2-4-9(8)19(17,18)15-11/h1-4H,5-7,12H2,(H,13,16)(H,14,15)
InChIKeyAKZGTCRTCZIGRC-UHFFFAOYSA-N
XLogP-1.20
TPSA113.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]benzamide
CID 135858581
2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]acetic acid
CID 135952298
N-(3-amino-2,2-difluoropropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide;hydrochloride
CID 137081397
N-(2-amino-2-ethylbutyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 137078563
N-(3-butoxypropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 154750677
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methylphenyl)methyl]acetamide
CID 135589587
N-(cyclobutylmethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 135880752
N-(1-adamantyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 135954932
N-(2-aminoethyl)-1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]piperidine-3-carboxamide;hydrochloride
CID 137146564
2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]-4-methylpentanoic acid
CID 136949455
N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]-3-methoxybenzamide
CID 135858537
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 135618471

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide?
The IUPAC name of N-(2-aminoethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide (CID 137019837) is N-(2-aminoethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide.
What is the SMILES notation for N-(2-aminoethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide?
The canonical SMILES for N-(2-aminoethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide is NCCNC(=O)C/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of N-(2-aminoethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide?
The InChIKey is AKZGTCRTCZIGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3S/c12-5-6-13-10(16)7-14-11-8-3-1-2-4-9(8)19(17,18)15-11/h1-4H,5-7,12H2,(H,13,16)(H,14,15).
What are the key properties of N-(2-aminoethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide?
N-(2-aminoethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide has a molecular weight of 282.33 g/mol, XLogP of -1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide is sourced from PubChem (CID 137019837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).