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

C9H9N3O4S — CID 96710251

IUPAC6,7-dimethoxy-4-nitro-1,3-benzothiazol-2-amine
SMILESCOc1cc([N+](=O)[O-])c2nc(N)sc2c1OC
InChIInChI=1S/C9H9N3O4S/c1-15-5-3-4(12(13)14)6-8(7(5)16-2)17-9(10)11-6/h3H,1-2H3,(H2,10,11)
InChIKeyBTWVUQZXRJOHAJ-UHFFFAOYSA-N
MW255.25 g/mol
LogP1.80
Rot. Bonds3

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

6,7-dimethoxy-4-nitro-1,3-benzothiazol-2-amine (PubChem CID 96710251) has the molecular formula C9H9N3O4S and a molecular weight of 255.25 g/mol. Its IUPAC name is 6,7-dimethoxy-4-nitro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6,7-dimethoxy-4-nitro-1,3-benzothiazol-2-amine
PubChem CID96710251
Molecular FormulaC9H9N3O4S
Molecular Weight255.25 g/mol
Exact Mass255.03
IUPAC Name6,7-dimethoxy-4-nitro-1,3-benzothiazol-2-amine
SMILESCOc1cc([N+](=O)[O-])c2nc(N)sc2c1OC
InChIInChI=1S/C9H9N3O4S/c1-15-5-3-4(12(13)14)6-8(7(5)16-2)17-9(10)11-6/h3H,1-2H3,(H2,10,11)
InChIKeyBTWVUQZXRJOHAJ-UHFFFAOYSA-N
XLogP1.80
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 51.80
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-diethoxy-4-nitro-1,3-benzothiazol-2-amine
CID 96710262
6-methyl-4-nitro-1,3-benzothiazol-2-amine
CID 3147230
1,2-dimethoxy-4-nitronaphthalene
CID 12579212
5-methoxy-[1,3]thiazolo[5,4-e][1,3]benzothiazole-2,7-diamine
CID 15180051
5-fluoro-1,2-dimethoxy-3-nitrobenzene
CID 118807824
7-nitro-4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-amine
CID 87505168
2,3,8,9,14,15,20,21-octamethoxy-25,26-dithiaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene
CID 135032136
8-methoxy-3-methyl-5-nitroquinolin-2-amine
CID 63231551
6-(difluoromethyl)-5-methoxy-3-nitropyridin-2-amine
CID 119002952
2-amino-1-(3,4-dimethoxy-5-nitrophenyl)ethanol
CID 116987737
methyl 2,3,4-trimethoxy-6-nitrobenzoate
CID 623208
5-bromo-6-methoxy-3-methyl-8-nitroquinoline
CID 119092933

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-nitro-1,3-benzothiazol-2-amine?
The IUPAC name of 6,7-dimethoxy-4-nitro-1,3-benzothiazol-2-amine (CID 96710251) is 6,7-dimethoxy-4-nitro-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6,7-dimethoxy-4-nitro-1,3-benzothiazol-2-amine?
The canonical SMILES for 6,7-dimethoxy-4-nitro-1,3-benzothiazol-2-amine is COc1cc([N+](=O)[O-])c2nc(N)sc2c1OC.
What is the InChIKey of 6,7-dimethoxy-4-nitro-1,3-benzothiazol-2-amine?
The InChIKey is BTWVUQZXRJOHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O4S/c1-15-5-3-4(12(13)14)6-8(7(5)16-2)17-9(10)11-6/h3H,1-2H3,(H2,10,11).
What are the key properties of 6,7-dimethoxy-4-nitro-1,3-benzothiazol-2-amine?
6,7-dimethoxy-4-nitro-1,3-benzothiazol-2-amine has a molecular weight of 255.25 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-nitro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 96710251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).