N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-fluoro-1,3-benzothiazol-2-amine

C13H12FN3OS — CID 106375181

IUPACN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-fluoro-1,3-benzothiazol-2-amine
SMILESCc1nc(CNc2nc3ccc(F)cc3s2)oc1C
InChIInChI=1S/C13H12FN3OS/c1-7-8(2)18-12(16-7)6-15-13-17-10-4-3-9(14)5-11(10)19-13/h3-5H,6H2,1-2H3,(H,15,17)
InChIKeyBOFFMDNDWFVMBC-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.65
Rot. Bonds3

About N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-fluoro-1,3-benzothiazol-2-amine

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-fluoro-1,3-benzothiazol-2-amine (PubChem CID 106375181) has the molecular formula C13H12FN3OS and a molecular weight of 277.32 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-fluoro-1,3-benzothiazol-2-amine
PubChem CID106375181
Molecular FormulaC13H12FN3OS
Molecular Weight277.32 g/mol
Exact Mass277.07
IUPAC NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-fluoro-1,3-benzothiazol-2-amine
SMILESCc1nc(CNc2nc3ccc(F)cc3s2)oc1C
InChIInChI=1S/C13H12FN3OS/c1-7-8(2)18-12(16-7)6-15-13-17-10-4-3-9(14)5-11(10)19-13/h3-5H,6H2,1-2H3,(H,15,17)
InChIKeyBOFFMDNDWFVMBC-UHFFFAOYSA-N
XLogP3.65
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-fluoro-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-fluoro-1,3-benzothiazol-2-amine (CID 106375181) is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-fluoro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-fluoro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-fluoro-1,3-benzothiazol-2-amine is Cc1nc(CNc2nc3ccc(F)cc3s2)oc1C.
What is the InChIKey of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-fluoro-1,3-benzothiazol-2-amine?
The InChIKey is BOFFMDNDWFVMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3OS/c1-7-8(2)18-12(16-7)6-15-13-17-10-4-3-9(14)5-11(10)19-13/h3-5H,6H2,1-2H3,(H,15,17).
What are the key properties of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-fluoro-1,3-benzothiazol-2-amine?
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 277.32 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 106375181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).