N-ethyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-nitroaniline

C13H15N3O3S — CID 106925582

IUPACN-ethyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-nitroaniline
SMILESCCNc1cc(CSc2nc(C)co2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3S/c1-3-14-11-6-10(4-5-12(11)16(17)18)8-20-13-15-9(2)7-19-13/h4-7,14H,3,8H2,1-2H3
InChIKeyVNROSNJPKXANJK-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.62
Rot. Bonds6

About N-ethyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-nitroaniline

N-ethyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-nitroaniline (PubChem CID 106925582) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is N-ethyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-nitroaniline.

Molecular Properties

Compound NameN-ethyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-nitroaniline
PubChem CID106925582
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC NameN-ethyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-nitroaniline
SMILESCCNc1cc(CSc2nc(C)co2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3S/c1-3-14-11-6-10(4-5-12(11)16(17)18)8-20-13-15-9(2)7-19-13/h4-7,14H,3,8H2,1-2H3
InChIKeyVNROSNJPKXANJK-UHFFFAOYSA-N
XLogP3.62
TPSA81.20 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 ≤ 53.62
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

2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitro-N-propylaniline
CID 107352852
N-ethyl-2-nitro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline
CID 106495759
N-ethyl-2-nitro-4-(pyrazin-2-ylsulfanylmethyl)aniline
CID 63487108
1-N,3-N-diethyl-4-nitrobenzene-1,3-diamine
CID 57469469
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-ethyl-2-nitroaniline
CID 63485897
N-ethyl-4-[(1-methylpyrazol-4-yl)sulfanylmethyl]-2-nitroaniline
CID 62189155
N-ethyl-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-nitroaniline
CID 62188384
2-[[4-(ethylamino)-3-nitrophenyl]methylsulfanyl]-1H-pyrimidin-6-one
CID 62190004
N,N-diethyl-3-(ethylamino)-4-nitrobenzenesulfonamide
CID 82854182
2-nitro-5-(pentylsulfanylmethyl)-N-propylaniline
CID 107756444
3-(ethylamino)-4-nitro-N-(1,2-oxazol-4-yl)benzenesulfonamide
CID 82846900
2-nitro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline
CID 106925531

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-nitroaniline?
The IUPAC name of N-ethyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-nitroaniline (CID 106925582) is N-ethyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-nitroaniline.
What is the SMILES notation for N-ethyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-nitroaniline?
The canonical SMILES for N-ethyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-nitroaniline is CCNc1cc(CSc2nc(C)co2)ccc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-nitroaniline?
The InChIKey is VNROSNJPKXANJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-3-14-11-6-10(4-5-12(11)16(17)18)8-20-13-15-9(2)7-19-13/h4-7,14H,3,8H2,1-2H3.
What are the key properties of N-ethyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-nitroaniline?
N-ethyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-nitroaniline has a molecular weight of 293.35 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-nitroaniline is sourced from PubChem (CID 106925582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).