5-nitro-1,1-dioxo-2-[2-(propan-2-ylamino)ethyl]-1,2-benzothiazol-3-one

C12H15N3O5S — CID 62388305

IUPAC5-nitro-1,1-dioxo-2-[2-(propan-2-ylamino)ethyl]-1,2-benzothiazol-3-one
SMILESCC(C)NCCN1C(=O)c2cc([N+](=O)[O-])ccc2S1(=O)=O
InChIInChI=1S/C12H15N3O5S/c1-8(2)13-5-6-14-12(16)10-7-9(15(17)18)3-4-11(10)21(14,19)20/h3-4,7-8,13H,5-6H2,1-2H3
InChIKeyKPFHAXNXLRQOMX-UHFFFAOYSA-N
MW313.34 g/mol
LogP0.74
Rot. Bonds5

About 5-nitro-1,1-dioxo-2-[2-(propan-2-ylamino)ethyl]-1,2-benzothiazol-3-one

5-nitro-1,1-dioxo-2-[2-(propan-2-ylamino)ethyl]-1,2-benzothiazol-3-one (PubChem CID 62388305) has the molecular formula C12H15N3O5S and a molecular weight of 313.34 g/mol. Its IUPAC name is 5-nitro-1,1-dioxo-2-[2-(propan-2-ylamino)ethyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name5-nitro-1,1-dioxo-2-[2-(propan-2-ylamino)ethyl]-1,2-benzothiazol-3-one
PubChem CID62388305
Molecular FormulaC12H15N3O5S
Molecular Weight313.34 g/mol
Exact Mass313.07
IUPAC Name5-nitro-1,1-dioxo-2-[2-(propan-2-ylamino)ethyl]-1,2-benzothiazol-3-one
SMILESCC(C)NCCN1C(=O)c2cc([N+](=O)[O-])ccc2S1(=O)=O
InChIInChI=1S/C12H15N3O5S/c1-8(2)13-5-6-14-12(16)10-7-9(15(17)18)3-4-11(10)21(14,19)20/h3-4,7-8,13H,5-6H2,1-2H3
InChIKeyKPFHAXNXLRQOMX-UHFFFAOYSA-N
XLogP0.74
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dihydroxypropyl)-5-nitro-1,1-dioxo-1,2-benzothiazol-3-one
CID 82850585
5-nitro-1,1-dioxo-2-(3-oxopentan-2-yl)-1,2-benzothiazol-3-one
CID 64867161
2-(3-methyl-2-oxobutyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one
CID 79381510
2-[2-(methylaminomethyl)prop-2-enyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one
CID 103072296
2-(4-bromobutyl)-1-hydroxy-5-nitro-1-oxido-1,2-benzothiazol-3-one
CID 173317255
2-amino-3-(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid
CID 65443021
5-nitro-1-[3-(propan-2-ylamino)propyl]pyridin-2-one
CID 61387559
2-[2-(ethylamino)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 60672790
2-(3-hydroxybutyl)-5-nitroisoindole-1,3-dione
CID 19593559
N-(3-nitrophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 4291348
N-hydroxy-4-[(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzamide
CID 122186716
N-[4-nitro-2-(trifluoromethyl)phenyl]-N'-propan-2-ylethane-1,2-diamine
CID 62665379

Frequently Asked Questions

What is the IUPAC name of 5-nitro-1,1-dioxo-2-[2-(propan-2-ylamino)ethyl]-1,2-benzothiazol-3-one?
The IUPAC name of 5-nitro-1,1-dioxo-2-[2-(propan-2-ylamino)ethyl]-1,2-benzothiazol-3-one (CID 62388305) is 5-nitro-1,1-dioxo-2-[2-(propan-2-ylamino)ethyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 5-nitro-1,1-dioxo-2-[2-(propan-2-ylamino)ethyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 5-nitro-1,1-dioxo-2-[2-(propan-2-ylamino)ethyl]-1,2-benzothiazol-3-one is CC(C)NCCN1C(=O)c2cc([N+](=O)[O-])ccc2S1(=O)=O.
What is the InChIKey of 5-nitro-1,1-dioxo-2-[2-(propan-2-ylamino)ethyl]-1,2-benzothiazol-3-one?
The InChIKey is KPFHAXNXLRQOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5S/c1-8(2)13-5-6-14-12(16)10-7-9(15(17)18)3-4-11(10)21(14,19)20/h3-4,7-8,13H,5-6H2,1-2H3.
What are the key properties of 5-nitro-1,1-dioxo-2-[2-(propan-2-ylamino)ethyl]-1,2-benzothiazol-3-one?
5-nitro-1,1-dioxo-2-[2-(propan-2-ylamino)ethyl]-1,2-benzothiazol-3-one has a molecular weight of 313.34 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1,1-dioxo-2-[2-(propan-2-ylamino)ethyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 62388305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).