3-[2-(4-nitrosopiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one

C13H14N4O3S — CID 21278839

IUPAC3-[2-(4-nitrosopiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one
SMILESO=NN1CCN(C(=O)Cn2c(=O)sc3ccccc32)CC1
InChIInChI=1S/C13H14N4O3S/c18-12(15-5-7-16(14-20)8-6-15)9-17-10-3-1-2-4-11(10)21-13(17)19/h1-4H,5-9H2
InChIKeyVDMDBQXVWYVRNF-UHFFFAOYSA-N
MW306.35 g/mol
LogP0.89
Rot. Bonds3

About 3-[2-(4-nitrosopiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one

3-[2-(4-nitrosopiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one (PubChem CID 21278839) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 3-[2-(4-nitrosopiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[2-(4-nitrosopiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one
PubChem CID21278839
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name3-[2-(4-nitrosopiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one
SMILESO=NN1CCN(C(=O)Cn2c(=O)sc3ccccc32)CC1
InChIInChI=1S/C13H14N4O3S/c18-12(15-5-7-16(14-20)8-6-15)9-17-10-3-1-2-4-11(10)21-13(17)19/h1-4H,5-9H2
InChIKeyVDMDBQXVWYVRNF-UHFFFAOYSA-N
XLogP0.89
TPSA74.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(azepan-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one
CID 807438
N'-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazin-1-yl]ethanimidamide
CID 54550518
3-[2-[4-(benzylideneamino)piperazin-1-yl]-2-oxoethyl]-6-nitro-1,3-benzothiazol-2-one
CID 54027425
3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one
CID 15999898
2-(2-oxo-1,3-benzothiazol-3-yl)-N-piperidin-1-ylacetamide
CID 14221224
2-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]oxyethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 5159797
2-(2-oxo-1,3-benzothiazol-3-yl)-N-phenylacetamide
CID 705122
3-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-one
CID 21278889
propan-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 648103
5-methyl-3-(2-oxo-2-piperazin-1-ylethyl)-1,3-benzothiazol-2-one
CID 21278892
2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenyl-1,3-benzothiazole-6-sulfonamide
CID 53080446
2-(2-oxo-1,3-benzothiazol-3-yl)ethanimidamide
CID 20545506

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-nitrosopiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[2-(4-nitrosopiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one (CID 21278839) is 3-[2-(4-nitrosopiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[2-(4-nitrosopiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[2-(4-nitrosopiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one is O=NN1CCN(C(=O)Cn2c(=O)sc3ccccc32)CC1.
What is the InChIKey of 3-[2-(4-nitrosopiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one?
The InChIKey is VDMDBQXVWYVRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c18-12(15-5-7-16(14-20)8-6-15)9-17-10-3-1-2-4-11(10)21-13(17)19/h1-4H,5-9H2.
What are the key properties of 3-[2-(4-nitrosopiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one?
3-[2-(4-nitrosopiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one has a molecular weight of 306.35 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-nitrosopiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 21278839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).