4-nitro-N-(oxan-4-yl)-1,3-benzothiazol-5-amine

C12H13N3O3S — CID 43610403

IUPAC4-nitro-N-(oxan-4-yl)-1,3-benzothiazol-5-amine
SMILESO=[N+]([O-])c1c(NC2CCOCC2)ccc2scnc12
InChIInChI=1S/C12H13N3O3S/c16-15(17)12-9(14-8-3-5-18-6-4-8)1-2-10-11(12)13-7-19-10/h1-2,7-8,14H,3-6H2
InChIKeyTVMXHHJBHULRBR-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.80
Rot. Bonds3

About 4-nitro-N-(oxan-4-yl)-1,3-benzothiazol-5-amine

4-nitro-N-(oxan-4-yl)-1,3-benzothiazol-5-amine (PubChem CID 43610403) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 4-nitro-N-(oxan-4-yl)-1,3-benzothiazol-5-amine.

Molecular Properties

Compound Name4-nitro-N-(oxan-4-yl)-1,3-benzothiazol-5-amine
PubChem CID43610403
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name4-nitro-N-(oxan-4-yl)-1,3-benzothiazol-5-amine
SMILESO=[N+]([O-])c1c(NC2CCOCC2)ccc2scnc12
InChIInChI=1S/C12H13N3O3S/c16-15(17)12-9(14-8-3-5-18-6-4-8)1-2-10-11(12)13-7-19-10/h1-2,7-8,14H,3-6H2
InChIKeyTVMXHHJBHULRBR-UHFFFAOYSA-N
XLogP2.80
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.80
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

N-(3-methylcyclohexyl)-4-nitro-1,3-benzothiazol-5-amine
CID 43451442
cis-(1R,3S)-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]cyclopentane-1-carboxylic acid
CID 106322169
N-(2-methylcyclopropyl)-4-nitro-1,3-benzothiazol-5-amine
CID 62399154
N-(2,4-dimethylcyclohexyl)-4-nitro-1,3-benzothiazol-5-amine
CID 63996310
N-cyclopropyl-N'-(4-nitro-1,3-benzothiazol-5-yl)propane-1,3-diamine
CID 43599580
4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine
CID 62542535
N-(3-chloro-2-nitrophenyl)oxan-4-amine
CID 104835729
2-methyl-1-[(4-nitro-1,3-benzothiazol-5-yl)amino]propan-2-ol
CID 65109145
4-nitro-N-(3,3,3-trifluoropropyl)-1,3-benzothiazol-5-amine
CID 63226733
6-[(4-nitro-1,3-benzothiazol-5-yl)amino]hexanoic acid
CID 43451189
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine
CID 61282016
N-ethyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide
CID 61480152

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(oxan-4-yl)-1,3-benzothiazol-5-amine?
The IUPAC name of 4-nitro-N-(oxan-4-yl)-1,3-benzothiazol-5-amine (CID 43610403) is 4-nitro-N-(oxan-4-yl)-1,3-benzothiazol-5-amine.
What is the SMILES notation for 4-nitro-N-(oxan-4-yl)-1,3-benzothiazol-5-amine?
The canonical SMILES for 4-nitro-N-(oxan-4-yl)-1,3-benzothiazol-5-amine is O=[N+]([O-])c1c(NC2CCOCC2)ccc2scnc12.
What is the InChIKey of 4-nitro-N-(oxan-4-yl)-1,3-benzothiazol-5-amine?
The InChIKey is TVMXHHJBHULRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c16-15(17)12-9(14-8-3-5-18-6-4-8)1-2-10-11(12)13-7-19-10/h1-2,7-8,14H,3-6H2.
What are the key properties of 4-nitro-N-(oxan-4-yl)-1,3-benzothiazol-5-amine?
4-nitro-N-(oxan-4-yl)-1,3-benzothiazol-5-amine has a molecular weight of 279.32 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(oxan-4-yl)-1,3-benzothiazol-5-amine is sourced from PubChem (CID 43610403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).