6-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]-1,3-benzothiazol-2-amine

C14H17N3O4S — CID 75371848

IUPAC6-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]-1,3-benzothiazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCCOCC3CCCO3)sc2c1
InChIInChI=1S/C14H17N3O4S/c18-17(19)10-3-4-12-13(8-10)22-14(16-12)15-5-7-20-9-11-2-1-6-21-11/h3-4,8,11H,1-2,5-7,9H2,(H,15,16)
InChIKeyWCTIVTBGVKWGFT-UHFFFAOYSA-N
MW323.37 g/mol
LogP2.81
Rot. Bonds7

About 6-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]-1,3-benzothiazol-2-amine

6-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]-1,3-benzothiazol-2-amine (PubChem CID 75371848) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is 6-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]-1,3-benzothiazol-2-amine
PubChem CID75371848
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name6-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]-1,3-benzothiazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCCOCC3CCCO3)sc2c1
InChIInChI=1S/C14H17N3O4S/c18-17(19)10-3-4-12-13(8-10)22-14(16-12)15-5-7-20-9-11-2-1-6-21-11/h3-4,8,11H,1-2,5-7,9H2,(H,15,16)
InChIKeyWCTIVTBGVKWGFT-UHFFFAOYSA-N
XLogP2.81
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-nitro-N-(2-phenoxyethyl)-1,3-benzothiazol-2-amine
CID 53297729
5-bromo-2-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]aniline
CID 133389019
6-methoxy-N-[2-(oxolan-2-yl)ethyl]-1,3-benzothiazol-2-amine
CID 79518210
N-[2-(4-methylpiperidin-1-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine
CID 56575135
3-(oxolan-2-ylmethoxy)-N-(6-phenoxy-1,3-benzothiazol-2-yl)propanamide
CID 55719245
8-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]isoquinolin-5-amine
CID 133314972
6-chloro-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine
CID 43969130
5-nitro-2-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 51076332
5-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]imidazo[2,1-b][1,3]thiazol-6-amine
CID 133314983
(2R)-2-[3-(2,4-dinitrophenoxy)propyl]oxolane
CID 94037055
2-[(2,4-dinitrophenoxy)methyl]oxane
CID 15869090
2,5-dimethyl-N-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide
CID 56575093

Frequently Asked Questions

What is the IUPAC name of 6-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]-1,3-benzothiazol-2-amine (CID 75371848) is 6-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]-1,3-benzothiazol-2-amine is O=[N+]([O-])c1ccc2nc(NCCOCC3CCCO3)sc2c1.
What is the InChIKey of 6-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]-1,3-benzothiazol-2-amine?
The InChIKey is WCTIVTBGVKWGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S/c18-17(19)10-3-4-12-13(8-10)22-14(16-12)15-5-7-20-9-11-2-1-6-21-11/h3-4,8,11H,1-2,5-7,9H2,(H,15,16).
What are the key properties of 6-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]-1,3-benzothiazol-2-amine?
6-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]-1,3-benzothiazol-2-amine has a molecular weight of 323.37 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 75371848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).