3-fluoro-5-methoxy-2-nitro-N-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline

C15H18FN3O3S — CID 133346272

IUPAC3-fluoro-5-methoxy-2-nitro-N-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline
SMILESCOc1cc(F)c([N+](=O)[O-])c(NC(C)c2csc(C(C)C)n2)c1
InChIInChI=1S/C15H18FN3O3S/c1-8(2)15-18-13(7-23-15)9(3)17-12-6-10(22-4)5-11(16)14(12)19(20)21/h5-9,17H,1-4H3
InChIKeyHGYDJSXBMRXNJB-UHFFFAOYSA-N
MW339.39 g/mol
LogP4.50
Rot. Bonds6

About 3-fluoro-5-methoxy-2-nitro-N-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline

3-fluoro-5-methoxy-2-nitro-N-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline (PubChem CID 133346272) has the molecular formula C15H18FN3O3S and a molecular weight of 339.39 g/mol. Its IUPAC name is 3-fluoro-5-methoxy-2-nitro-N-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline.

Molecular Properties

Compound Name3-fluoro-5-methoxy-2-nitro-N-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline
PubChem CID133346272
Molecular FormulaC15H18FN3O3S
Molecular Weight339.39 g/mol
Exact Mass339.11
IUPAC Name3-fluoro-5-methoxy-2-nitro-N-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline
SMILESCOc1cc(F)c([N+](=O)[O-])c(NC(C)c2csc(C(C)C)n2)c1
InChIInChI=1S/C15H18FN3O3S/c1-8(2)15-18-13(7-23-15)9(3)17-12-6-10(22-4)5-11(16)14(12)19(20)21/h5-9,17H,1-4H3
InChIKeyHGYDJSXBMRXNJB-UHFFFAOYSA-N
XLogP4.50
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 54.50
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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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-methoxy-2-nitro-N-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline?
The IUPAC name of 3-fluoro-5-methoxy-2-nitro-N-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline (CID 133346272) is 3-fluoro-5-methoxy-2-nitro-N-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline.
What is the SMILES notation for 3-fluoro-5-methoxy-2-nitro-N-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline?
The canonical SMILES for 3-fluoro-5-methoxy-2-nitro-N-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline is COc1cc(F)c([N+](=O)[O-])c(NC(C)c2csc(C(C)C)n2)c1.
What is the InChIKey of 3-fluoro-5-methoxy-2-nitro-N-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline?
The InChIKey is HGYDJSXBMRXNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O3S/c1-8(2)15-18-13(7-23-15)9(3)17-12-6-10(22-4)5-11(16)14(12)19(20)21/h5-9,17H,1-4H3.
What are the key properties of 3-fluoro-5-methoxy-2-nitro-N-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline?
3-fluoro-5-methoxy-2-nitro-N-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline has a molecular weight of 339.39 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-methoxy-2-nitro-N-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline is sourced from PubChem (CID 133346272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).