N-(1,3-benzothiazol-6-ylmethyl)-6-chloro-3-nitropyridin-2-amine

C13H9ClN4O2S — CID 87228724

IUPACN-(1,3-benzothiazol-6-ylmethyl)-6-chloro-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(Cl)nc1NCc1ccc2ncsc2c1
InChIInChI=1S/C13H9ClN4O2S/c14-12-4-3-10(18(19)20)13(17-12)15-6-8-1-2-9-11(5-8)21-7-16-9/h1-5,7H,6H2,(H,15,17)
InChIKeyLVMUYSYSVNFDAF-UHFFFAOYSA-N
MW320.76 g/mol
LogP3.87
Rot. Bonds4

About N-(1,3-benzothiazol-6-ylmethyl)-6-chloro-3-nitropyridin-2-amine

N-(1,3-benzothiazol-6-ylmethyl)-6-chloro-3-nitropyridin-2-amine (PubChem CID 87228724) has the molecular formula C13H9ClN4O2S and a molecular weight of 320.76 g/mol. Its IUPAC name is N-(1,3-benzothiazol-6-ylmethyl)-6-chloro-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-6-ylmethyl)-6-chloro-3-nitropyridin-2-amine
PubChem CID87228724
Molecular FormulaC13H9ClN4O2S
Molecular Weight320.76 g/mol
Exact Mass320.01
IUPAC NameN-(1,3-benzothiazol-6-ylmethyl)-6-chloro-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(Cl)nc1NCc1ccc2ncsc2c1
InChIInChI=1S/C13H9ClN4O2S/c14-12-4-3-10(18(19)20)13(17-12)15-6-8-1-2-9-11(5-8)21-7-16-9/h1-5,7H,6H2,(H,15,17)
InChIKeyLVMUYSYSVNFDAF-UHFFFAOYSA-N
XLogP3.87
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.76
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

[3-[[(6-chloro-3-nitro-2-pyridinyl)amino]methyl]phenyl]methanol
CID 106197113
6-chloro-3-nitro-N-(pyridin-3-ylmethyl)pyridin-2-amine
CID 24904008
6-chloro-N-(2,2-dimethylpropyl)-3-nitropyridin-2-amine
CID 61167871
6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine
CID 55037654
N-but-3-enyl-6-chloro-3-nitropyridin-2-amine
CID 106196186
6-chloro-3-nitro-2-N-(quinolin-6-ylmethyl)pyridine-2,4-diamine
CID 86671447
N-[(3-chlorophenyl)methyl]-6-hydrazinyl-3-nitropyridin-2-amine
CID 80919615
6-chloro-N-[(4-methyl-3-pyridinyl)methyl]-3-nitropyridin-2-amine
CID 114957217
6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine
CID 106303917
N-[2-(2-nitrophenyl)ethyl]-1,3-benzothiazol-6-amine
CID 107804837
6-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine
CID 104829509
6-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]-3-nitropyridin-2-amine
CID 103293213

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-6-ylmethyl)-6-chloro-3-nitropyridin-2-amine?
The IUPAC name of N-(1,3-benzothiazol-6-ylmethyl)-6-chloro-3-nitropyridin-2-amine (CID 87228724) is N-(1,3-benzothiazol-6-ylmethyl)-6-chloro-3-nitropyridin-2-amine.
What is the SMILES notation for N-(1,3-benzothiazol-6-ylmethyl)-6-chloro-3-nitropyridin-2-amine?
The canonical SMILES for N-(1,3-benzothiazol-6-ylmethyl)-6-chloro-3-nitropyridin-2-amine is O=[N+]([O-])c1ccc(Cl)nc1NCc1ccc2ncsc2c1.
What is the InChIKey of N-(1,3-benzothiazol-6-ylmethyl)-6-chloro-3-nitropyridin-2-amine?
The InChIKey is LVMUYSYSVNFDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O2S/c14-12-4-3-10(18(19)20)13(17-12)15-6-8-1-2-9-11(5-8)21-7-16-9/h1-5,7H,6H2,(H,15,17).
What are the key properties of N-(1,3-benzothiazol-6-ylmethyl)-6-chloro-3-nitropyridin-2-amine?
N-(1,3-benzothiazol-6-ylmethyl)-6-chloro-3-nitropyridin-2-amine has a molecular weight of 320.76 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-6-ylmethyl)-6-chloro-3-nitropyridin-2-amine is sourced from PubChem (CID 87228724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).