N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-6-nitro-1,3-benzothiazol-2-amine

C18H19N3O4S — CID 56575776

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-6-nitro-1,3-benzothiazol-2-amine
SMILESCOc1ccc(CCN(C)c2nc3ccc([N+](=O)[O-])cc3s2)cc1OC
InChIInChI=1S/C18H19N3O4S/c1-20(9-8-12-4-7-15(24-2)16(10-12)25-3)18-19-14-6-5-13(21(22)23)11-17(14)26-18/h4-7,10-11H,8-9H2,1-3H3
InChIKeyXDRJFHYROZRJPL-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.90
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-6-nitro-1,3-benzothiazol-2-amine

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-6-nitro-1,3-benzothiazol-2-amine (PubChem CID 56575776) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-6-nitro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-6-nitro-1,3-benzothiazol-2-amine
PubChem CID56575776
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-6-nitro-1,3-benzothiazol-2-amine
SMILESCOc1ccc(CCN(C)c2nc3ccc([N+](=O)[O-])cc3s2)cc1OC
InChIInChI=1S/C18H19N3O4S/c1-20(9-8-12-4-7-15(24-2)16(10-12)25-3)18-19-14-6-5-13(21(22)23)11-17(14)26-18/h4-7,10-11H,8-9H2,1-3H3
InChIKeyXDRJFHYROZRJPL-UHFFFAOYSA-N
XLogP3.90
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(3-methoxyphenyl)methyl]-N-methyl-6-nitro-1,3-benzothiazol-2-amine
CID 56553545
2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 2842584
N,N-bis(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-amine
CID 142441569
2-chloro-N-(3,4-dimethoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 11465553
2-methoxy-6-nitro-1,3-benzothiazole
CID 638562
2-(3,4-dimethoxyphenyl)-N-methyl-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 18789949
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 7510336
2-(2-chloro-4-nitrophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 4784990
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-nitropyridin-1-ium-2-amine
CID 9311779
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2,4-dinitroaniline
CID 9182298
3-[2-carboxyethyl-(6-nitro-1,3-benzothiazol-2-yl)amino]propanoic acid
CID 2852708
6-nitro-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 8861144

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-6-nitro-1,3-benzothiazol-2-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-6-nitro-1,3-benzothiazol-2-amine (CID 56575776) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-6-nitro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-6-nitro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-6-nitro-1,3-benzothiazol-2-amine is COc1ccc(CCN(C)c2nc3ccc([N+](=O)[O-])cc3s2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-6-nitro-1,3-benzothiazol-2-amine?
The InChIKey is XDRJFHYROZRJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-20(9-8-12-4-7-15(24-2)16(10-12)25-3)18-19-14-6-5-13(21(22)23)11-17(14)26-18/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-6-nitro-1,3-benzothiazol-2-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-6-nitro-1,3-benzothiazol-2-amine has a molecular weight of 373.43 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-6-nitro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 56575776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).