3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-N,N-dimethylbenzamide

C16H14FN3OS — CID 72919610

IUPAC3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(-c2cc(F)c3nc(N)sc3c2)c1
InChIInChI=1S/C16H14FN3OS/c1-20(2)15(21)10-5-3-4-9(6-10)11-7-12(17)14-13(8-11)22-16(18)19-14/h3-8H,1-2H3,(H2,18,19)
InChIKeyYRUWLWYNKXXPIK-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.39
Rot. Bonds2

About 3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-N,N-dimethylbenzamide

3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-N,N-dimethylbenzamide (PubChem CID 72919610) has the molecular formula C16H14FN3OS and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-N,N-dimethylbenzamide
PubChem CID72919610
Molecular FormulaC16H14FN3OS
Molecular Weight315.37 g/mol
Exact Mass315.08
IUPAC Name3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(-c2cc(F)c3nc(N)sc3c2)c1
InChIInChI=1S/C16H14FN3OS/c1-20(2)15(21)10-5-3-4-9(6-10)11-7-12(17)14-13(8-11)22-16(18)19-14/h3-8H,1-2H3,(H2,18,19)
InChIKeyYRUWLWYNKXXPIK-UHFFFAOYSA-N
XLogP3.39
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-N,N-dimethylbenzamide?
The IUPAC name of 3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-N,N-dimethylbenzamide (CID 72919610) is 3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-N,N-dimethylbenzamide.
What is the SMILES notation for 3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-N,N-dimethylbenzamide?
The canonical SMILES for 3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(-c2cc(F)c3nc(N)sc3c2)c1.
What is the InChIKey of 3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-N,N-dimethylbenzamide?
The InChIKey is YRUWLWYNKXXPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3OS/c1-20(2)15(21)10-5-3-4-9(6-10)11-7-12(17)14-13(8-11)22-16(18)19-14/h3-8H,1-2H3,(H2,18,19).
What are the key properties of 3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-N,N-dimethylbenzamide?
3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-N,N-dimethylbenzamide has a molecular weight of 315.37 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-N,N-dimethylbenzamide is sourced from PubChem (CID 72919610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).