3-methoxy-5-nitro-N-(1,3-thiazol-2-ylmethyl)aniline

C11H11N3O3S — CID 80723914

IUPAC3-methoxy-5-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
SMILESCOc1cc(NCc2nccs2)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H11N3O3S/c1-17-10-5-8(4-9(6-10)14(15)16)13-7-11-12-2-3-18-11/h2-6,13H,7H2,1H3
InChIKeyBPJSZVBNFBNYCW-UHFFFAOYSA-N
MW265.29 g/mol
LogP2.67
Rot. Bonds5

About 3-methoxy-5-nitro-N-(1,3-thiazol-2-ylmethyl)aniline

3-methoxy-5-nitro-N-(1,3-thiazol-2-ylmethyl)aniline (PubChem CID 80723914) has the molecular formula C11H11N3O3S and a molecular weight of 265.29 g/mol. Its IUPAC name is 3-methoxy-5-nitro-N-(1,3-thiazol-2-ylmethyl)aniline.

Molecular Properties

Compound Name3-methoxy-5-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
PubChem CID80723914
Molecular FormulaC11H11N3O3S
Molecular Weight265.29 g/mol
Exact Mass265.05
IUPAC Name3-methoxy-5-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
SMILESCOc1cc(NCc2nccs2)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H11N3O3S/c1-17-10-5-8(4-9(6-10)14(15)16)13-7-11-12-2-3-18-11/h2-6,13H,7H2,1H3
InChIKeyBPJSZVBNFBNYCW-UHFFFAOYSA-N
XLogP2.67
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 52.67
H-Bond Donors ≤ 51
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'}

Analyze 3-methoxy-5-nitro-N-(1,3-thiazol-2-ylmethyl)aniline 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

5-nitro-1-N-propyl-3-N-(1,3-thiazol-2-ylmethyl)benzene-1,3-diamine
CID 80807040
3-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-nitroaniline
CID 80724985
3-methoxy-5-nitro-N-[1-(1,3-thiazol-2-yl)propyl]aniline
CID 80723931
3-ethoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitroaniline
CID 80725077
3-nitro-5-propan-2-yloxy-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
CID 80731705
3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline
CID 80530893
N-[(3-bromothiophen-2-yl)methyl]-3-ethoxy-5-nitroaniline
CID 80724722
methyl 3-(3-methoxy-5-nitroanilino)propanoate
CID 80724595
1-N-ethyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine
CID 80827672
1-N-methyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine
CID 80828286
3-methoxy-N-[(5-methylfuran-2-yl)methyl]-5-nitroaniline
CID 80723923
3-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-5-nitroaniline
CID 82873295

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-nitro-N-(1,3-thiazol-2-ylmethyl)aniline?
The IUPAC name of 3-methoxy-5-nitro-N-(1,3-thiazol-2-ylmethyl)aniline (CID 80723914) is 3-methoxy-5-nitro-N-(1,3-thiazol-2-ylmethyl)aniline.
What is the SMILES notation for 3-methoxy-5-nitro-N-(1,3-thiazol-2-ylmethyl)aniline?
The canonical SMILES for 3-methoxy-5-nitro-N-(1,3-thiazol-2-ylmethyl)aniline is COc1cc(NCc2nccs2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-methoxy-5-nitro-N-(1,3-thiazol-2-ylmethyl)aniline?
The InChIKey is BPJSZVBNFBNYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3S/c1-17-10-5-8(4-9(6-10)14(15)16)13-7-11-12-2-3-18-11/h2-6,13H,7H2,1H3.
What are the key properties of 3-methoxy-5-nitro-N-(1,3-thiazol-2-ylmethyl)aniline?
3-methoxy-5-nitro-N-(1,3-thiazol-2-ylmethyl)aniline has a molecular weight of 265.29 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-nitro-N-(1,3-thiazol-2-ylmethyl)aniline is sourced from PubChem (CID 80723914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).