N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-3-fluorobenzamide

C19H17FN2O4S — CID 22507764

IUPACN-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-3-fluorobenzamide
SMILESCOc1ccc(C2COCCO2)c2sc(NC(=O)c3cccc(F)c3)nc12
InChIInChI=1S/C19H17FN2O4S/c1-24-14-6-5-13(15-10-25-7-8-26-15)17-16(14)21-19(27-17)22-18(23)11-3-2-4-12(20)9-11/h2-6,9,15H,7-8,10H2,1H3,(H,21,22,23)
InChIKeyXXWNLFPIAKVSGF-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.78
Rot. Bonds4

About N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-3-fluorobenzamide

N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-3-fluorobenzamide (PubChem CID 22507764) has the molecular formula C19H17FN2O4S and a molecular weight of 388.42 g/mol. Its IUPAC name is N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-3-fluorobenzamide
PubChem CID22507764
Molecular FormulaC19H17FN2O4S
Molecular Weight388.42 g/mol
Exact Mass388.09
IUPAC NameN-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-3-fluorobenzamide
SMILESCOc1ccc(C2COCCO2)c2sc(NC(=O)c3cccc(F)c3)nc12
InChIInChI=1S/C19H17FN2O4S/c1-24-14-6-5-13(15-10-25-7-8-26-15)17-16(14)21-19(27-17)22-18(23)11-3-2-4-12(20)9-11/h2-6,9,15H,7-8,10H2,1H3,(H,21,22,23)
InChIKeyXXWNLFPIAKVSGF-UHFFFAOYSA-N
XLogP3.78
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-3-fluorobenzamide?
The IUPAC name of N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-3-fluorobenzamide (CID 22507764) is N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-3-fluorobenzamide?
The canonical SMILES for N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-3-fluorobenzamide is COc1ccc(C2COCCO2)c2sc(NC(=O)c3cccc(F)c3)nc12.
What is the InChIKey of N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-3-fluorobenzamide?
The InChIKey is XXWNLFPIAKVSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O4S/c1-24-14-6-5-13(15-10-25-7-8-26-15)17-16(14)21-19(27-17)22-18(23)11-3-2-4-12(20)9-11/h2-6,9,15H,7-8,10H2,1H3,(H,21,22,23).
What are the key properties of N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-3-fluorobenzamide?
N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-3-fluorobenzamide has a molecular weight of 388.42 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-3-fluorobenzamide is sourced from PubChem (CID 22507764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).