6-nitro-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine

C18H19N3O3S — CID 56575171

IUPAC6-nitro-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine
SMILESCC(C)OCc1ccc(CNc2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C18H19N3O3S/c1-12(2)24-11-14-5-3-13(4-6-14)10-19-18-20-16-8-7-15(21(22)23)9-17(16)25-18/h3-9,12H,10-11H2,1-2H3,(H,19,20)
InChIKeyXIYCDASSNCHMHM-UHFFFAOYSA-N
MW357.44 g/mol
LogP4.74
Rot. Bonds7

About 6-nitro-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine

6-nitro-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine (PubChem CID 56575171) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 6-nitro-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-nitro-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine
PubChem CID56575171
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name6-nitro-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine
SMILESCC(C)OCc1ccc(CNc2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C18H19N3O3S/c1-12(2)24-11-14-5-3-13(4-6-14)10-19-18-20-16-8-7-15(21(22)23)9-17(16)25-18/h3-9,12H,10-11H2,1-2H3,(H,19,20)
InChIKeyXIYCDASSNCHMHM-UHFFFAOYSA-N
XLogP4.74
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 54.74
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

6-nitro-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine
CID 56575244
6-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1,3-benzothiazol-2-amine
CID 56574095
N,N-dimethyl-N'-(6-nitro-1,3-benzothiazol-2-yl)-1-phenylethane-1,2-diamine
CID 56575945
N-[3-[[(6-nitro-1,3-benzothiazol-2-yl)amino]methyl]phenyl]pyridine-4-carboxamide
CID 56556987
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
6-nitro-N-(2-phenoxyethyl)-1,3-benzothiazol-2-amine
CID 53297729
6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
CID 4233082
2-(1-chloroethyl)-6-nitro-1,3-benzothiazole
CID 119093085
1-[(2R)-2-hydroxypropyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 58681279
(2S)-2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 940073
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
N-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-nitro-1,3-benzothiazol-2-amine
CID 118365004

Frequently Asked Questions

What is the IUPAC name of 6-nitro-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-nitro-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine (CID 56575171) is 6-nitro-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-nitro-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-nitro-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine is CC(C)OCc1ccc(CNc2nc3ccc([N+](=O)[O-])cc3s2)cc1.
What is the InChIKey of 6-nitro-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine?
The InChIKey is XIYCDASSNCHMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-12(2)24-11-14-5-3-13(4-6-14)10-19-18-20-16-8-7-15(21(22)23)9-17(16)25-18/h3-9,12H,10-11H2,1-2H3,(H,19,20).
What are the key properties of 6-nitro-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine?
6-nitro-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine has a molecular weight of 357.44 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 56575171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).