N-[(4-nitrophenyl)methyl]-1,2-benzothiazol-3-amine

C14H11N3O2S — CID 171594917

IUPACN-[(4-nitrophenyl)methyl]-1,2-benzothiazol-3-amine
SMILESO=[N+]([O-])c1ccc(CNc2nsc3ccccc23)cc1
InChIInChI=1S/C14H11N3O2S/c18-17(19)11-7-5-10(6-8-11)9-15-14-12-3-1-2-4-13(12)20-16-14/h1-8H,9H2,(H,15,16)
InChIKeyMYFVCAQRVGBKTG-UHFFFAOYSA-N
MW285.33 g/mol
LogP3.82
Rot. Bonds4

About N-[(4-nitrophenyl)methyl]-1,2-benzothiazol-3-amine

N-[(4-nitrophenyl)methyl]-1,2-benzothiazol-3-amine (PubChem CID 171594917) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is N-[(4-nitrophenyl)methyl]-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-[(4-nitrophenyl)methyl]-1,2-benzothiazol-3-amine
PubChem CID171594917
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC NameN-[(4-nitrophenyl)methyl]-1,2-benzothiazol-3-amine
SMILESO=[N+]([O-])c1ccc(CNc2nsc3ccccc23)cc1
InChIInChI=1S/C14H11N3O2S/c18-17(19)11-7-5-10(6-8-11)9-15-14-12-3-1-2-4-13(12)20-16-14/h1-8H,9H2,(H,15,16)
InChIKeyMYFVCAQRVGBKTG-UHFFFAOYSA-N
XLogP3.82
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(4-nitrophenyl)methyl]-1,2-benzothiazol-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-nitrophenyl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine
CID 133319644
3-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 15567578
N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 57436496
N-benzyl-5-nitro-1H-indazol-3-amine
CID 22567151
3-tert-butyl-N-[(4-nitrophenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 65271572
N-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride
CID 86662371
3-methyl-5-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 62475677
N-[(4-nitrophenyl)methyl]quinazolin-2-amine
CID 114788894
N-benzyl-6-nitroquinazolin-4-amine
CID 5328027
3-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 9274128
3-[(4-nitrophenyl)methylamino]pyrazine-2-carboxylic acid
CID 62711144
2-(1,2-benzothiazol-3-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 10807060

Frequently Asked Questions

What is the IUPAC name of N-[(4-nitrophenyl)methyl]-1,2-benzothiazol-3-amine?
The IUPAC name of N-[(4-nitrophenyl)methyl]-1,2-benzothiazol-3-amine (CID 171594917) is N-[(4-nitrophenyl)methyl]-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-[(4-nitrophenyl)methyl]-1,2-benzothiazol-3-amine?
The canonical SMILES for N-[(4-nitrophenyl)methyl]-1,2-benzothiazol-3-amine is O=[N+]([O-])c1ccc(CNc2nsc3ccccc23)cc1.
What is the InChIKey of N-[(4-nitrophenyl)methyl]-1,2-benzothiazol-3-amine?
The InChIKey is MYFVCAQRVGBKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S/c18-17(19)11-7-5-10(6-8-11)9-15-14-12-3-1-2-4-13(12)20-16-14/h1-8H,9H2,(H,15,16).
What are the key properties of N-[(4-nitrophenyl)methyl]-1,2-benzothiazol-3-amine?
N-[(4-nitrophenyl)methyl]-1,2-benzothiazol-3-amine has a molecular weight of 285.33 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-nitrophenyl)methyl]-1,2-benzothiazol-3-amine is sourced from PubChem (CID 171594917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).