N,N-bis(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-amine

C13H17N3O4S — CID 142441569

IUPACN,N-bis(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-amine
SMILESCOCCN(CCOC)c1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C13H17N3O4S/c1-19-7-5-15(6-8-20-2)13-14-11-4-3-10(16(17)18)9-12(11)21-13/h3-4,9H,5-8H2,1-2H3
InChIKeyCCBSGEZYOWRYLF-UHFFFAOYSA-N
MW311.36 g/mol
LogP2.30
Rot. Bonds8

About N,N-bis(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-amine

N,N-bis(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-amine (PubChem CID 142441569) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is N,N-bis(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN,N-bis(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-amine
PubChem CID142441569
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC NameN,N-bis(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-amine
SMILESCOCCN(CCOC)c1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C13H17N3O4S/c1-19-7-5-15(6-8-20-2)13-14-11-4-3-10(16(17)18)9-12(11)21-13/h3-4,9H,5-8H2,1-2H3
InChIKeyCCBSGEZYOWRYLF-UHFFFAOYSA-N
XLogP2.30
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.30
H-Bond Donors ≤ 50
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

3-[2-carboxyethyl-(6-nitro-1,3-benzothiazol-2-yl)amino]propanoic acid
CID 2852708
N,N-bis(2-methoxyethyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 8916047
2-methoxy-6-nitro-1,3-benzothiazole
CID 638562
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-6-nitro-1,3-benzothiazol-2-amine
CID 56575776
N-[(3-methoxyphenyl)methyl]-N-methyl-6-nitro-1,3-benzothiazol-2-amine
CID 56553545
N-(2-methoxyethyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 8018891
4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44944614
methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 878284
CID 166555407
CID 166555407
6-nitro-1,3-benzothiazole-2-carbaldehyde
CID 20510506
2-(1-chloroethyl)-6-nitro-1,3-benzothiazole
CID 119093085
N-[2-(diethylamino)ethyl]-4-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 41045503

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-amine?
The IUPAC name of N,N-bis(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-amine (CID 142441569) is N,N-bis(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N,N-bis(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-amine?
The canonical SMILES for N,N-bis(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-amine is COCCN(CCOC)c1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of N,N-bis(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-amine?
The InChIKey is CCBSGEZYOWRYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-19-7-5-15(6-8-20-2)13-14-11-4-3-10(16(17)18)9-12(11)21-13/h3-4,9H,5-8H2,1-2H3.
What are the key properties of N,N-bis(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-amine?
N,N-bis(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-amine has a molecular weight of 311.36 g/mol, XLogP of 2.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 142441569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).