4-fluoro-5-methoxy-N-methyl-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline

C12H12FN3O3S — CID 75379527

IUPAC4-fluoro-5-methoxy-N-methyl-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
SMILESCOc1cc(N(C)Cc2nccs2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H12FN3O3S/c1-15(7-12-14-3-4-20-12)9-6-11(19-2)8(13)5-10(9)16(17)18/h3-6H,7H2,1-2H3
InChIKeyVBZIFDWBBBKNFP-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.84
Rot. Bonds5

About 4-fluoro-5-methoxy-N-methyl-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline

4-fluoro-5-methoxy-N-methyl-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline (PubChem CID 75379527) has the molecular formula C12H12FN3O3S and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-fluoro-5-methoxy-N-methyl-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-fluoro-5-methoxy-N-methyl-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
PubChem CID75379527
Molecular FormulaC12H12FN3O3S
Molecular Weight297.31 g/mol
Exact Mass297.06
IUPAC Name4-fluoro-5-methoxy-N-methyl-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
SMILESCOc1cc(N(C)Cc2nccs2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H12FN3O3S/c1-15(7-12-14-3-4-20-12)9-6-11(19-2)8(13)5-10(9)16(17)18/h3-6H,7H2,1-2H3
InChIKeyVBZIFDWBBBKNFP-UHFFFAOYSA-N
XLogP2.84
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.84
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 4-fluoro-5-methoxy-N-methyl-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline?
The IUPAC name of 4-fluoro-5-methoxy-N-methyl-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline (CID 75379527) is 4-fluoro-5-methoxy-N-methyl-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline.
What is the SMILES notation for 4-fluoro-5-methoxy-N-methyl-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline?
The canonical SMILES for 4-fluoro-5-methoxy-N-methyl-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline is COc1cc(N(C)Cc2nccs2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 4-fluoro-5-methoxy-N-methyl-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline?
The InChIKey is VBZIFDWBBBKNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3S/c1-15(7-12-14-3-4-20-12)9-6-11(19-2)8(13)5-10(9)16(17)18/h3-6H,7H2,1-2H3.
What are the key properties of 4-fluoro-5-methoxy-N-methyl-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline?
4-fluoro-5-methoxy-N-methyl-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline has a molecular weight of 297.31 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methoxy-N-methyl-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline is sourced from PubChem (CID 75379527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).