2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitro-N-propylaniline

C14H17N3O3S — CID 107352852

IUPAC2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitro-N-propylaniline
SMILESCCCNc1c(CSc2nc(C)co2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3S/c1-3-7-15-13-11(5-4-6-12(13)17(18)19)9-21-14-16-10(2)8-20-14/h4-6,8,15H,3,7,9H2,1-2H3
InChIKeyKLXVNMMGCBDBAJ-UHFFFAOYSA-N
MW307.38 g/mol
LogP4.01
Rot. Bonds7

About 2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitro-N-propylaniline

2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitro-N-propylaniline (PubChem CID 107352852) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitro-N-propylaniline.

Molecular Properties

Compound Name2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitro-N-propylaniline
PubChem CID107352852
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitro-N-propylaniline
SMILESCCCNc1c(CSc2nc(C)co2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3S/c1-3-7-15-13-11(5-4-6-12(13)17(18)19)9-21-14-16-10(2)8-20-14/h4-6,8,15H,3,7,9H2,1-2H3
InChIKeyKLXVNMMGCBDBAJ-UHFFFAOYSA-N
XLogP4.01
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 54.01
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-[(2-methylfuran-3-yl)sulfanylmethyl]-6-nitro-N-propylaniline
CID 107782337
2-[(1-methylpyrazol-4-yl)sulfanylmethyl]-6-nitro-N-propylaniline
CID 107352694
ethyl 2-[[3-nitro-2-(propylamino)phenyl]methylsulfanyl]acetate
CID 107352650
N-ethyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-nitroaniline
CID 106925582
2-(methoxymethyl)-6-nitro-N-propylaniline
CID 107352092
2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-nitro-N-propylaniline
CID 107351738
2-(morpholin-4-ylmethyl)-6-nitro-N-propylaniline
CID 107350670
N,N,N'-trimethyl-N'-[[3-nitro-2-(propylamino)phenyl]methyl]ethane-1,2-diamine
CID 107351328
2-(butoxymethyl)-6-nitro-N-propylaniline
CID 107352305
1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-2,5-dione
CID 107351735
1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-3,4-diol
CID 107351679
1-[[3-nitro-2-(propylamino)phenyl]methyl]imidazole-2-carbonitrile
CID 107351992

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitro-N-propylaniline?
The IUPAC name of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitro-N-propylaniline (CID 107352852) is 2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitro-N-propylaniline.
What is the SMILES notation for 2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitro-N-propylaniline?
The canonical SMILES for 2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitro-N-propylaniline is CCCNc1c(CSc2nc(C)co2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitro-N-propylaniline?
The InChIKey is KLXVNMMGCBDBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-3-7-15-13-11(5-4-6-12(13)17(18)19)9-21-14-16-10(2)8-20-14/h4-6,8,15H,3,7,9H2,1-2H3.
What are the key properties of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitro-N-propylaniline?
2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitro-N-propylaniline has a molecular weight of 307.38 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitro-N-propylaniline is sourced from PubChem (CID 107352852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).