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

C13H15N3O3S — CID 63669990

IUPAC3-methoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-nitroaniline
SMILESCOc1cc(NCCc2nc(C)cs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3S/c1-9-8-20-13(15-9)5-6-14-10-3-4-11(16(17)18)12(7-10)19-2/h3-4,7-8,14H,5-6H2,1-2H3
InChIKeyPYNXTZZOIVFASW-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.02
Rot. Bonds6

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

3-methoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-nitroaniline (PubChem CID 63669990) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 3-methoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-nitroaniline.

Molecular Properties

Compound Name3-methoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-nitroaniline
PubChem CID63669990
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name3-methoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-nitroaniline
SMILESCOc1cc(NCCc2nc(C)cs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3S/c1-9-8-20-13(15-9)5-6-14-10-3-4-11(16(17)18)12(7-10)19-2/h3-4,7-8,14H,5-6H2,1-2H3
InChIKeyPYNXTZZOIVFASW-UHFFFAOYSA-N
XLogP3.02
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.02
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'}

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Related Compounds

5-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-nitrobenzonitrile
CID 115500321
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methoxy-4-nitroaniline
CID 133320662
4,5-dimethoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline
CID 83005494
2-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-nitroaniline
CID 63242274
1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749079
3-(3-methoxy-4-nitroanilino)propan-1-ol
CID 63670416
N-[2-(1H-imidazol-5-yl)ethyl]-3-methoxy-4-nitroaniline
CID 65231944
N-(3-methoxy-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 63671596
3-ethoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-nitroaniline
CID 80732133
3-methoxy-4-nitro-N-pent-4-ynylaniline
CID 103704458
N-(2-methoxyethyl)-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine
CID 83030913
2-(3-methoxy-4-nitroanilino)-N-methylethanesulfonamide
CID 106337823

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-nitroaniline?
The IUPAC name of 3-methoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-nitroaniline (CID 63669990) is 3-methoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-nitroaniline.
What is the SMILES notation for 3-methoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-nitroaniline?
The canonical SMILES for 3-methoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-nitroaniline is COc1cc(NCCc2nc(C)cs2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-nitroaniline?
The InChIKey is PYNXTZZOIVFASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-9-8-20-13(15-9)5-6-14-10-3-4-11(16(17)18)12(7-10)19-2/h3-4,7-8,14H,5-6H2,1-2H3.
What are the key properties of 3-methoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-nitroaniline?
3-methoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-nitroaniline has a molecular weight of 293.35 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-nitroaniline is sourced from PubChem (CID 63669990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).