4-[2-[4-[4-(fluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-N,N-dimethylaniline

C21H18FN3OS2 — CID 129193972

IUPAC4-[2-[4-[4-(fluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2csc(-c3nc(-c4ccc(OCF)cc4)cs3)n2)cc1
InChIInChI=1S/C21H18FN3OS2/c1-25(2)16-7-3-14(4-8-16)18-11-27-20(23-18)21-24-19(12-28-21)15-5-9-17(10-6-15)26-13-22/h3-12H,13H2,1-2H3
InChIKeyFVWLTYPZXJMDRI-UHFFFAOYSA-N
MW411.53 g/mol
LogP5.97
Rot. Bonds6

About 4-[2-[4-[4-(fluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-N,N-dimethylaniline

4-[2-[4-[4-(fluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-N,N-dimethylaniline (PubChem CID 129193972) has the molecular formula C21H18FN3OS2 and a molecular weight of 411.53 g/mol. Its IUPAC name is 4-[2-[4-[4-(fluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-[4-[4-(fluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-N,N-dimethylaniline
PubChem CID129193972
Molecular FormulaC21H18FN3OS2
Molecular Weight411.53 g/mol
Exact Mass411.09
IUPAC Name4-[2-[4-[4-(fluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2csc(-c3nc(-c4ccc(OCF)cc4)cs3)n2)cc1
InChIInChI=1S/C21H18FN3OS2/c1-25(2)16-7-3-14(4-8-16)18-11-27-20(23-18)21-24-19(12-28-21)15-5-9-17(10-6-15)26-13-22/h3-12H,13H2,1-2H3
InChIKeyFVWLTYPZXJMDRI-UHFFFAOYSA-N
XLogP5.97
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.53
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4-(fluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-[4-[4-(fluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-N,N-dimethylaniline (CID 129193972) is 4-[2-[4-[4-(fluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-[4-[4-(fluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-[4-[4-(fluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-N,N-dimethylaniline is CN(C)c1ccc(-c2csc(-c3nc(-c4ccc(OCF)cc4)cs3)n2)cc1.
What is the InChIKey of 4-[2-[4-[4-(fluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-N,N-dimethylaniline?
The InChIKey is FVWLTYPZXJMDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3OS2/c1-25(2)16-7-3-14(4-8-16)18-11-27-20(23-18)21-24-19(12-28-21)15-5-9-17(10-6-15)26-13-22/h3-12H,13H2,1-2H3.
What are the key properties of 4-[2-[4-[4-(fluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-N,N-dimethylaniline?
4-[2-[4-[4-(fluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-N,N-dimethylaniline has a molecular weight of 411.53 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[4-(fluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-N,N-dimethylaniline is sourced from PubChem (CID 129193972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).