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

C15H18FN3O3S — CID 133361024

IUPAC4-fluoro-5-methoxy-2-nitro-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline
SMILESCOc1cc(NCCc2csc(C(C)C)n2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C15H18FN3O3S/c1-9(2)15-18-10(8-23-15)4-5-17-12-7-14(22-3)11(16)6-13(12)19(20)21/h6-9,17H,4-5H2,1-3H3
InChIKeyLSUKHIWWRAYFRR-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.98
Rot. Bonds7

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

4-fluoro-5-methoxy-2-nitro-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline (PubChem CID 133361024) has the molecular formula C15H18FN3O3S and a molecular weight of 339.39 g/mol. Its IUPAC name is 4-fluoro-5-methoxy-2-nitro-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline.

Molecular Properties

Compound Name4-fluoro-5-methoxy-2-nitro-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline
PubChem CID133361024
Molecular FormulaC15H18FN3O3S
Molecular Weight339.39 g/mol
Exact Mass339.11
IUPAC Name4-fluoro-5-methoxy-2-nitro-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline
SMILESCOc1cc(NCCc2csc(C(C)C)n2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C15H18FN3O3S/c1-9(2)15-18-10(8-23-15)4-5-17-12-7-14(22-3)11(16)6-13(12)19(20)21/h6-9,17H,4-5H2,1-3H3
InChIKeyLSUKHIWWRAYFRR-UHFFFAOYSA-N
XLogP3.98
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.98
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 4-fluoro-5-methoxy-2-nitro-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline?
The IUPAC name of 4-fluoro-5-methoxy-2-nitro-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline (CID 133361024) is 4-fluoro-5-methoxy-2-nitro-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline.
What is the SMILES notation for 4-fluoro-5-methoxy-2-nitro-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline?
The canonical SMILES for 4-fluoro-5-methoxy-2-nitro-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline is COc1cc(NCCc2csc(C(C)C)n2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 4-fluoro-5-methoxy-2-nitro-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline?
The InChIKey is LSUKHIWWRAYFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O3S/c1-9(2)15-18-10(8-23-15)4-5-17-12-7-14(22-3)11(16)6-13(12)19(20)21/h6-9,17H,4-5H2,1-3H3.
What are the key properties of 4-fluoro-5-methoxy-2-nitro-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline?
4-fluoro-5-methoxy-2-nitro-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline has a molecular weight of 339.39 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methoxy-2-nitro-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline is sourced from PubChem (CID 133361024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).