2-ethyl-2-[[(4-nitro-1,3-benzothiazol-5-yl)amino]methyl]butan-1-ol

C14H19N3O3S — CID 106255198

IUPAC2-ethyl-2-[[(4-nitro-1,3-benzothiazol-5-yl)amino]methyl]butan-1-ol
SMILESCCC(CC)(CO)CNc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3S/c1-3-14(4-2,8-18)7-15-10-5-6-11-12(16-9-21-11)13(10)17(19)20/h5-6,9,15,18H,3-4,7-8H2,1-2H3
InChIKeyXJIWSLDIRWQDLJ-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.42
Rot. Bonds7

About 2-ethyl-2-[[(4-nitro-1,3-benzothiazol-5-yl)amino]methyl]butan-1-ol

2-ethyl-2-[[(4-nitro-1,3-benzothiazol-5-yl)amino]methyl]butan-1-ol (PubChem CID 106255198) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-ethyl-2-[[(4-nitro-1,3-benzothiazol-5-yl)amino]methyl]butan-1-ol.

Molecular Properties

Compound Name2-ethyl-2-[[(4-nitro-1,3-benzothiazol-5-yl)amino]methyl]butan-1-ol
PubChem CID106255198
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name2-ethyl-2-[[(4-nitro-1,3-benzothiazol-5-yl)amino]methyl]butan-1-ol
SMILESCCC(CC)(CO)CNc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3S/c1-3-14(4-2,8-18)7-15-10-5-6-11-12(16-9-21-11)13(10)17(19)20/h5-6,9,15,18H,3-4,7-8H2,1-2H3
InChIKeyXJIWSLDIRWQDLJ-UHFFFAOYSA-N
XLogP3.42
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.42
H-Bond Donors ≤ 52
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

2-methyl-1-[(4-nitro-1,3-benzothiazol-5-yl)amino]propan-2-ol
CID 65109145
3-methyl-4-[(4-nitro-1,3-benzothiazol-5-yl)amino]butan-1-ol
CID 66107727
N-(5-methylhexyl)-4-nitro-1,3-benzothiazol-5-amine
CID 115326079
4-nitro-N-(3,3,3-trifluoropropyl)-1,3-benzothiazol-5-amine
CID 63226733
3-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]butanoic acid
CID 64701754
4-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol
CID 106350467
2-methyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide
CID 61221168
N-heptan-2-yl-4-nitro-1,3-benzothiazol-5-amine
CID 63540396
5-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentanamide
CID 106238932
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-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine
CID 106048189

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[(4-nitro-1,3-benzothiazol-5-yl)amino]methyl]butan-1-ol?
The IUPAC name of 2-ethyl-2-[[(4-nitro-1,3-benzothiazol-5-yl)amino]methyl]butan-1-ol (CID 106255198) is 2-ethyl-2-[[(4-nitro-1,3-benzothiazol-5-yl)amino]methyl]butan-1-ol.
What is the SMILES notation for 2-ethyl-2-[[(4-nitro-1,3-benzothiazol-5-yl)amino]methyl]butan-1-ol?
The canonical SMILES for 2-ethyl-2-[[(4-nitro-1,3-benzothiazol-5-yl)amino]methyl]butan-1-ol is CCC(CC)(CO)CNc1ccc2scnc2c1[N+](=O)[O-].
What is the InChIKey of 2-ethyl-2-[[(4-nitro-1,3-benzothiazol-5-yl)amino]methyl]butan-1-ol?
The InChIKey is XJIWSLDIRWQDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-3-14(4-2,8-18)7-15-10-5-6-11-12(16-9-21-11)13(10)17(19)20/h5-6,9,15,18H,3-4,7-8H2,1-2H3.
What are the key properties of 2-ethyl-2-[[(4-nitro-1,3-benzothiazol-5-yl)amino]methyl]butan-1-ol?
2-ethyl-2-[[(4-nitro-1,3-benzothiazol-5-yl)amino]methyl]butan-1-ol has a molecular weight of 309.39 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[(4-nitro-1,3-benzothiazol-5-yl)amino]methyl]butan-1-ol is sourced from PubChem (CID 106255198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).