2-fluoro-5-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]aniline

C17H15FN2OS — CID 39164022

IUPAC2-fluoro-5-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]aniline
SMILESCOc1ccc(Cc2nc(-c3ccc(F)c(N)c3)cs2)cc1
InChIInChI=1S/C17H15FN2OS/c1-21-13-5-2-11(3-6-13)8-17-20-16(10-22-17)12-4-7-14(18)15(19)9-12/h2-7,9-10H,8,19H2,1H3
InChIKeySEKNFJNTUTXFNN-UHFFFAOYSA-N
MW314.39 g/mol
LogP4.13
Rot. Bonds4

About 2-fluoro-5-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]aniline

2-fluoro-5-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]aniline (PubChem CID 39164022) has the molecular formula C17H15FN2OS and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-fluoro-5-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]aniline.

Molecular Properties

Compound Name2-fluoro-5-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]aniline
PubChem CID39164022
Molecular FormulaC17H15FN2OS
Molecular Weight314.39 g/mol
Exact Mass314.09
IUPAC Name2-fluoro-5-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]aniline
SMILESCOc1ccc(Cc2nc(-c3ccc(F)c(N)c3)cs2)cc1
InChIInChI=1S/C17H15FN2OS/c1-21-13-5-2-11(3-6-13)8-17-20-16(10-22-17)12-4-7-14(18)15(19)9-12/h2-7,9-10H,8,19H2,1H3
InChIKeySEKNFJNTUTXFNN-UHFFFAOYSA-N
XLogP4.13
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]aniline?
The IUPAC name of 2-fluoro-5-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]aniline (CID 39164022) is 2-fluoro-5-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]aniline.
What is the SMILES notation for 2-fluoro-5-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]aniline?
The canonical SMILES for 2-fluoro-5-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]aniline is COc1ccc(Cc2nc(-c3ccc(F)c(N)c3)cs2)cc1.
What is the InChIKey of 2-fluoro-5-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]aniline?
The InChIKey is SEKNFJNTUTXFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2OS/c1-21-13-5-2-11(3-6-13)8-17-20-16(10-22-17)12-4-7-14(18)15(19)9-12/h2-7,9-10H,8,19H2,1H3.
What are the key properties of 2-fluoro-5-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]aniline?
2-fluoro-5-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]aniline has a molecular weight of 314.39 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]aniline is sourced from PubChem (CID 39164022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).