N-[(3-methoxyphenyl)methyl]-N-methyl-6-nitro-1,3-benzothiazol-2-amine

C16H15N3O3S — CID 56553545

IUPACN-[(3-methoxyphenyl)methyl]-N-methyl-6-nitro-1,3-benzothiazol-2-amine
SMILESCOc1cccc(CN(C)c2nc3ccc([N+](=O)[O-])cc3s2)c1
InChIInChI=1S/C16H15N3O3S/c1-18(10-11-4-3-5-13(8-11)22-2)16-17-14-7-6-12(19(20)21)9-15(14)23-16/h3-9H,10H2,1-2H3
InChIKeyFKJONKFFVVSFRX-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.85
Rot. Bonds5

About N-[(3-methoxyphenyl)methyl]-N-methyl-6-nitro-1,3-benzothiazol-2-amine

N-[(3-methoxyphenyl)methyl]-N-methyl-6-nitro-1,3-benzothiazol-2-amine (PubChem CID 56553545) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-N-methyl-6-nitro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-N-methyl-6-nitro-1,3-benzothiazol-2-amine
PubChem CID56553545
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC NameN-[(3-methoxyphenyl)methyl]-N-methyl-6-nitro-1,3-benzothiazol-2-amine
SMILESCOc1cccc(CN(C)c2nc3ccc([N+](=O)[O-])cc3s2)c1
InChIInChI=1S/C16H15N3O3S/c1-18(10-11-4-3-5-13(8-11)22-2)16-17-14-7-6-12(19(20)21)9-15(14)23-16/h3-9H,10H2,1-2H3
InChIKeyFKJONKFFVVSFRX-UHFFFAOYSA-N
XLogP3.85
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.85
H-Bond Donors ≤ 50
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-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-6-nitro-1,3-benzothiazol-2-amine
CID 56575776
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 41110198
N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 40982929
N,N-bis(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-amine
CID 142441569
methyl 2-[(3-methoxyphenyl)methyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 115424187
(1S)-N-[(3-methoxyphenyl)methyl]-N-methyl-1-(3-nitrophenyl)ethanamine
CID 27119840
(Z)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 18572486
2-methoxy-6-nitro-1,3-benzothiazole
CID 638562
3-[[(6-amino-1,3-benzothiazol-2-yl)-methylamino]methyl]benzonitrile
CID 63231223
N-[(3,5-dimethoxyphenyl)methyl]-N-methyl-[1,3]thiazolo[4,5-c]pyridin-2-amine
CID 171336258
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
CID 41110211
N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 73451151

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-N-methyl-6-nitro-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-N-methyl-6-nitro-1,3-benzothiazol-2-amine (CID 56553545) is N-[(3-methoxyphenyl)methyl]-N-methyl-6-nitro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-N-methyl-6-nitro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-N-methyl-6-nitro-1,3-benzothiazol-2-amine is COc1cccc(CN(C)c2nc3ccc([N+](=O)[O-])cc3s2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-N-methyl-6-nitro-1,3-benzothiazol-2-amine?
The InChIKey is FKJONKFFVVSFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-18(10-11-4-3-5-13(8-11)22-2)16-17-14-7-6-12(19(20)21)9-15(14)23-16/h3-9H,10H2,1-2H3.
What are the key properties of N-[(3-methoxyphenyl)methyl]-N-methyl-6-nitro-1,3-benzothiazol-2-amine?
N-[(3-methoxyphenyl)methyl]-N-methyl-6-nitro-1,3-benzothiazol-2-amine has a molecular weight of 329.38 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-N-methyl-6-nitro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 56553545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).