6-nitro-N-[(1S)-1-pyridin-2-ylethyl]-1,3-benzothiazol-2-amine

C14H12N4O2S — CID 95146064

IUPAC6-nitro-N-[(1S)-1-pyridin-2-ylethyl]-1,3-benzothiazol-2-amine
SMILESC[C@H](Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccccn1
InChIInChI=1S/C14H12N4O2S/c1-9(11-4-2-3-7-15-11)16-14-17-12-6-5-10(18(19)20)8-13(12)21-14/h2-9H,1H3,(H,16,17)/t9-/m0/s1
InChIKeyOBWKXLMRGAYSJV-VIFPVBQESA-N
MW300.34 g/mol
LogP3.77
Rot. Bonds4

About 6-nitro-N-[(1S)-1-pyridin-2-ylethyl]-1,3-benzothiazol-2-amine

6-nitro-N-[(1S)-1-pyridin-2-ylethyl]-1,3-benzothiazol-2-amine (PubChem CID 95146064) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is 6-nitro-N-[(1S)-1-pyridin-2-ylethyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-nitro-N-[(1S)-1-pyridin-2-ylethyl]-1,3-benzothiazol-2-amine
PubChem CID95146064
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name6-nitro-N-[(1S)-1-pyridin-2-ylethyl]-1,3-benzothiazol-2-amine
SMILESC[C@H](Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccccn1
InChIInChI=1S/C14H12N4O2S/c1-9(11-4-2-3-7-15-11)16-14-17-12-6-5-10(18(19)20)8-13(12)21-14/h2-9H,1H3,(H,16,17)/t9-/m0/s1
InChIKeyOBWKXLMRGAYSJV-VIFPVBQESA-N
XLogP3.77
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.77
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,N-diethyl-4-[1-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide
CID 56575485
N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine
CID 56575284
N,N-dimethyl-N'-(6-nitro-1,3-benzothiazol-2-yl)-1-phenylethane-1,2-diamine
CID 56575945
3-fluoro-5-nitro-N-(1-pyridin-2-ylethyl)aniline
CID 60875745
6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
CID 4233082
N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 2433919
(2S)-2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 940073
N-(6-nitro-1,3-benzothiazol-2-yl)-2-pyrimidin-2-yloxyacetamide
CID 121086709
6-nitro-2-propan-2-ylsulfanyl-1,3-benzothiazole
CID 878064
6-nitro-N-(1-pyridin-2-ylethyl)pyridin-3-amine
CID 60631531
6-nitro-N-(2-phenoxyethyl)-1,3-benzothiazol-2-amine
CID 53297729
2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
CID 19171353

Frequently Asked Questions

What is the IUPAC name of 6-nitro-N-[(1S)-1-pyridin-2-ylethyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-nitro-N-[(1S)-1-pyridin-2-ylethyl]-1,3-benzothiazol-2-amine (CID 95146064) is 6-nitro-N-[(1S)-1-pyridin-2-ylethyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-nitro-N-[(1S)-1-pyridin-2-ylethyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-nitro-N-[(1S)-1-pyridin-2-ylethyl]-1,3-benzothiazol-2-amine is C[C@H](Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccccn1.
What is the InChIKey of 6-nitro-N-[(1S)-1-pyridin-2-ylethyl]-1,3-benzothiazol-2-amine?
The InChIKey is OBWKXLMRGAYSJV-VIFPVBQESA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-9(11-4-2-3-7-15-11)16-14-17-12-6-5-10(18(19)20)8-13(12)21-14/h2-9H,1H3,(H,16,17)/t9-/m0/s1.
What are the key properties of 6-nitro-N-[(1S)-1-pyridin-2-ylethyl]-1,3-benzothiazol-2-amine?
6-nitro-N-[(1S)-1-pyridin-2-ylethyl]-1,3-benzothiazol-2-amine has a molecular weight of 300.34 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-N-[(1S)-1-pyridin-2-ylethyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 95146064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).