4-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline

C12H13N3O3S — CID 63280851

IUPAC4-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline
SMILESCOc1ccc(NCc2scnc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O3S/c1-8-12(19-7-14-8)6-13-10-4-3-9(18-2)5-11(10)15(16)17/h3-5,7,13H,6H2,1-2H3
InChIKeyJTQWFMVDGTXJIC-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.98
Rot. Bonds5

About 4-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline

4-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline (PubChem CID 63280851) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 4-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline
PubChem CID63280851
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name4-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline
SMILESCOc1ccc(NCc2scnc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O3S/c1-8-12(19-7-14-8)6-13-10-4-3-9(18-2)5-11(10)15(16)17/h3-5,7,13H,6H2,1-2H3
InChIKeyJTQWFMVDGTXJIC-UHFFFAOYSA-N
XLogP2.98
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline 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

4,5-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 82888402
N-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-3-nitrobenzamide
CID 78929669
N-(1H-imidazol-2-ylmethyl)-4-methoxy-2-nitroaniline
CID 54976268
3-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-nitroaniline
CID 80724985
1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 78954867
4-methoxy-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
CID 62197617
N-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzamide
CID 82993041
2-[(4-methoxy-2-nitroanilino)methyl]phenol
CID 43717858
4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886
4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82874278
N-[(3,4-difluorophenyl)methyl]-4-methoxy-2-nitroaniline
CID 43717849
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 55170524

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline?
The IUPAC name of 4-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline (CID 63280851) is 4-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline?
The canonical SMILES for 4-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline is COc1ccc(NCc2scnc2C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline?
The InChIKey is JTQWFMVDGTXJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-8-12(19-7-14-8)6-13-10-4-3-9(18-2)5-11(10)15(16)17/h3-5,7,13H,6H2,1-2H3.
What are the key properties of 4-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline?
4-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline has a molecular weight of 279.32 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 63280851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).