6,7-diethoxy-4-nitro-1,3-benzothiazol-2-amine

C11H13N3O4S — CID 96710262

IUPAC6,7-diethoxy-4-nitro-1,3-benzothiazol-2-amine
SMILESCCOc1cc([N+](=O)[O-])c2nc(N)sc2c1OCC
InChIInChI=1S/C11H13N3O4S/c1-3-17-7-5-6(14(15)16)8-10(9(7)18-4-2)19-11(12)13-8/h5H,3-4H2,1-2H3,(H2,12,13)
InChIKeyHUBPEPQATCVCSY-UHFFFAOYSA-N
MW283.31 g/mol
LogP2.58
Rot. Bonds5

About 6,7-diethoxy-4-nitro-1,3-benzothiazol-2-amine

6,7-diethoxy-4-nitro-1,3-benzothiazol-2-amine (PubChem CID 96710262) has the molecular formula C11H13N3O4S and a molecular weight of 283.31 g/mol. Its IUPAC name is 6,7-diethoxy-4-nitro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6,7-diethoxy-4-nitro-1,3-benzothiazol-2-amine
PubChem CID96710262
Molecular FormulaC11H13N3O4S
Molecular Weight283.31 g/mol
Exact Mass283.06
IUPAC Name6,7-diethoxy-4-nitro-1,3-benzothiazol-2-amine
SMILESCCOc1cc([N+](=O)[O-])c2nc(N)sc2c1OCC
InChIInChI=1S/C11H13N3O4S/c1-3-17-7-5-6(14(15)16)8-10(9(7)18-4-2)19-11(12)13-8/h5H,3-4H2,1-2H3,(H2,12,13)
InChIKeyHUBPEPQATCVCSY-UHFFFAOYSA-N
XLogP2.58
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

6,7-dimethoxy-4-nitro-1,3-benzothiazol-2-amine
CID 96710251
7-nitro-4,6-dipropoxy-1,3-benzothiazol-2-amine
CID 96710265
6-methyl-4-nitro-1,3-benzothiazol-2-amine
CID 3147230
2-ethoxy-4,6-dinitrobenzene-1,3-diol
CID 139703790
4-ethoxy-3-nitroaniline;hydrochloride
CID 171316041
(4,5-diethoxy-2-nitrophenyl)hydrazine
CID 60920771
2,3-diethoxy-4,6-dinitrophenol
CID 156633172
7-nitro-4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-amine
CID 87505168
2-ethoxy-1,5-difluoro-3-nitrobenzene
CID 121228440
1-ethoxy-2-methoxy-5-methyl-4-nitrobenzene
CID 57346293
1-(5-bromo-4-ethoxy-2-nitrophenyl)ethanone
CID 171000695
2-(3,4-diethoxy-5-nitrophenyl)-1H-perimidine
CID 110533971

Frequently Asked Questions

What is the IUPAC name of 6,7-diethoxy-4-nitro-1,3-benzothiazol-2-amine?
The IUPAC name of 6,7-diethoxy-4-nitro-1,3-benzothiazol-2-amine (CID 96710262) is 6,7-diethoxy-4-nitro-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6,7-diethoxy-4-nitro-1,3-benzothiazol-2-amine?
The canonical SMILES for 6,7-diethoxy-4-nitro-1,3-benzothiazol-2-amine is CCOc1cc([N+](=O)[O-])c2nc(N)sc2c1OCC.
What is the InChIKey of 6,7-diethoxy-4-nitro-1,3-benzothiazol-2-amine?
The InChIKey is HUBPEPQATCVCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S/c1-3-17-7-5-6(14(15)16)8-10(9(7)18-4-2)19-11(12)13-8/h5H,3-4H2,1-2H3,(H2,12,13).
What are the key properties of 6,7-diethoxy-4-nitro-1,3-benzothiazol-2-amine?
6,7-diethoxy-4-nitro-1,3-benzothiazol-2-amine has a molecular weight of 283.31 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethoxy-4-nitro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 96710262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).