5-fluoro-4-propan-2-yloxy-2-(1,3-thiazol-2-ylsulfanyl)aniline

C12H13FN2OS2 — CID 55215521

IUPAC5-fluoro-4-propan-2-yloxy-2-(1,3-thiazol-2-ylsulfanyl)aniline
SMILESCC(C)Oc1cc(Sc2nccs2)c(N)cc1F
InChIInChI=1S/C12H13FN2OS2/c1-7(2)16-10-6-11(9(14)5-8(10)13)18-12-15-3-4-17-12/h3-7H,14H2,1-2H3
InChIKeyCECISYVHSXUCBL-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.80
Rot. Bonds4

About 5-fluoro-4-propan-2-yloxy-2-(1,3-thiazol-2-ylsulfanyl)aniline

5-fluoro-4-propan-2-yloxy-2-(1,3-thiazol-2-ylsulfanyl)aniline (PubChem CID 55215521) has the molecular formula C12H13FN2OS2 and a molecular weight of 284.38 g/mol. Its IUPAC name is 5-fluoro-4-propan-2-yloxy-2-(1,3-thiazol-2-ylsulfanyl)aniline.

Molecular Properties

Compound Name5-fluoro-4-propan-2-yloxy-2-(1,3-thiazol-2-ylsulfanyl)aniline
PubChem CID55215521
Molecular FormulaC12H13FN2OS2
Molecular Weight284.38 g/mol
Exact Mass284.05
IUPAC Name5-fluoro-4-propan-2-yloxy-2-(1,3-thiazol-2-ylsulfanyl)aniline
SMILESCC(C)Oc1cc(Sc2nccs2)c(N)cc1F
InChIInChI=1S/C12H13FN2OS2/c1-7(2)16-10-6-11(9(14)5-8(10)13)18-12-15-3-4-17-12/h3-7H,14H2,1-2H3
InChIKeyCECISYVHSXUCBL-UHFFFAOYSA-N
XLogP3.80
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-propan-2-yloxy-2-(1,3-thiazol-2-ylsulfanyl)aniline?
The IUPAC name of 5-fluoro-4-propan-2-yloxy-2-(1,3-thiazol-2-ylsulfanyl)aniline (CID 55215521) is 5-fluoro-4-propan-2-yloxy-2-(1,3-thiazol-2-ylsulfanyl)aniline.
What is the SMILES notation for 5-fluoro-4-propan-2-yloxy-2-(1,3-thiazol-2-ylsulfanyl)aniline?
The canonical SMILES for 5-fluoro-4-propan-2-yloxy-2-(1,3-thiazol-2-ylsulfanyl)aniline is CC(C)Oc1cc(Sc2nccs2)c(N)cc1F.
What is the InChIKey of 5-fluoro-4-propan-2-yloxy-2-(1,3-thiazol-2-ylsulfanyl)aniline?
The InChIKey is CECISYVHSXUCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2OS2/c1-7(2)16-10-6-11(9(14)5-8(10)13)18-12-15-3-4-17-12/h3-7H,14H2,1-2H3.
What are the key properties of 5-fluoro-4-propan-2-yloxy-2-(1,3-thiazol-2-ylsulfanyl)aniline?
5-fluoro-4-propan-2-yloxy-2-(1,3-thiazol-2-ylsulfanyl)aniline has a molecular weight of 284.38 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-propan-2-yloxy-2-(1,3-thiazol-2-ylsulfanyl)aniline is sourced from PubChem (CID 55215521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).