3-fluoro-5-methoxy-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline

C13H14FN3O3S — CID 133340493

IUPAC3-fluoro-5-methoxy-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline
SMILESCOc1cc(F)c([N+](=O)[O-])c(N(C)Cc2nc(C)cs2)c1
InChIInChI=1S/C13H14FN3O3S/c1-8-7-21-12(15-8)6-16(2)11-5-9(20-3)4-10(14)13(11)17(18)19/h4-5,7H,6H2,1-3H3
InChIKeyJUBFOEXLAZFMOA-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.14
Rot. Bonds5

About 3-fluoro-5-methoxy-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline

3-fluoro-5-methoxy-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline (PubChem CID 133340493) has the molecular formula C13H14FN3O3S and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-fluoro-5-methoxy-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name3-fluoro-5-methoxy-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline
PubChem CID133340493
Molecular FormulaC13H14FN3O3S
Molecular Weight311.34 g/mol
Exact Mass311.07
IUPAC Name3-fluoro-5-methoxy-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline
SMILESCOc1cc(F)c([N+](=O)[O-])c(N(C)Cc2nc(C)cs2)c1
InChIInChI=1S/C13H14FN3O3S/c1-8-7-21-12(15-8)6-16(2)11-5-9(20-3)4-10(14)13(11)17(18)19/h4-5,7H,6H2,1-3H3
InChIKeyJUBFOEXLAZFMOA-UHFFFAOYSA-N
XLogP3.14
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.14
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-methoxy-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline?
The IUPAC name of 3-fluoro-5-methoxy-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline (CID 133340493) is 3-fluoro-5-methoxy-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 3-fluoro-5-methoxy-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline?
The canonical SMILES for 3-fluoro-5-methoxy-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline is COc1cc(F)c([N+](=O)[O-])c(N(C)Cc2nc(C)cs2)c1.
What is the InChIKey of 3-fluoro-5-methoxy-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline?
The InChIKey is JUBFOEXLAZFMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3S/c1-8-7-21-12(15-8)6-16(2)11-5-9(20-3)4-10(14)13(11)17(18)19/h4-5,7H,6H2,1-3H3.
What are the key properties of 3-fluoro-5-methoxy-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline?
3-fluoro-5-methoxy-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline has a molecular weight of 311.34 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-methoxy-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 133340493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).