4-methoxy-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline

C12H13N3O3S — CID 62197617

IUPAC4-methoxy-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
SMILESCOc1ccc(NCCc2nccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O3S/c1-18-9-2-3-10(11(8-9)15(16)17)13-5-4-12-14-6-7-19-12/h2-3,6-8,13H,4-5H2,1H3
InChIKeyGQHWOOCGURWITH-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.71
Rot. Bonds6

About 4-methoxy-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline

4-methoxy-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline (PubChem CID 62197617) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 4-methoxy-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline.

Molecular Properties

Compound Name4-methoxy-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
PubChem CID62197617
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name4-methoxy-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
SMILESCOc1ccc(NCCc2nccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O3S/c1-18-9-2-3-10(11(8-9)15(16)17)13-5-4-12-14-6-7-19-12/h2-3,6-8,13H,4-5H2,1H3
InChIKeyGQHWOOCGURWITH-UHFFFAOYSA-N
XLogP2.71
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.71
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'}

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Related Compounds

3-nitro-4-[2-(1,3-thiazol-2-yl)ethylamino]benzamide
CID 62198427
4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886
1-N-(4-methoxy-2-nitrophenyl)butane-1,3-diamine
CID 63251342
N-(3-ethoxypropyl)-4-methoxy-2-nitroaniline
CID 29300264
N-[2-(2-fluorophenyl)ethyl]-4-methoxy-2-nitroaniline
CID 29053854
4-methoxy-N-(4-methoxybutyl)-2-nitroaniline
CID 60965413
1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 78954867
4-nitro-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoic acid
CID 82784103
4-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 63280851
N-(3-butoxypropyl)-4-methoxy-2-nitroaniline
CID 115569626
N-(2-methoxyethyl)-N'-(4-methoxy-2-nitrophenyl)ethane-1,2-diamine
CID 83030382
N-[2-(4-methoxyphenyl)ethyl]-2,4-dinitroaniline
CID 9281277

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline?
The IUPAC name of 4-methoxy-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline (CID 62197617) is 4-methoxy-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline.
What is the SMILES notation for 4-methoxy-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline?
The canonical SMILES for 4-methoxy-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline is COc1ccc(NCCc2nccs2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methoxy-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline?
The InChIKey is GQHWOOCGURWITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-18-9-2-3-10(11(8-9)15(16)17)13-5-4-12-14-6-7-19-12/h2-3,6-8,13H,4-5H2,1H3.
What are the key properties of 4-methoxy-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline?
4-methoxy-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline has a molecular weight of 279.32 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline is sourced from PubChem (CID 62197617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).