6-(4-chloro-1,3-benzothiazol-6-yl)-7-(4-fluorophenyl)-1H-1,8-naphthyridin-4-one

C21H11ClFN3OS — CID 137438743

IUPAC6-(4-chloro-1,3-benzothiazol-6-yl)-7-(4-fluorophenyl)-1H-1,8-naphthyridin-4-one
SMILESO=c1cc[nH]c2nc(-c3ccc(F)cc3)c(-c3cc(Cl)c4ncsc4c3)cc12
InChIInChI=1S/C21H11ClFN3OS/c22-16-7-12(8-18-20(16)25-10-28-18)14-9-15-17(27)5-6-24-21(15)26-19(14)11-1-3-13(23)4-2-11/h1-10H,(H,24,26,27)
InChIKeyXRYWIHYXDFPTNL-UHFFFAOYSA-N
MW407.86 g/mol
LogP5.66
Rot. Bonds2

About 6-(4-chloro-1,3-benzothiazol-6-yl)-7-(4-fluorophenyl)-1H-1,8-naphthyridin-4-one

6-(4-chloro-1,3-benzothiazol-6-yl)-7-(4-fluorophenyl)-1H-1,8-naphthyridin-4-one (PubChem CID 137438743) has the molecular formula C21H11ClFN3OS and a molecular weight of 407.86 g/mol. Its IUPAC name is 6-(4-chloro-1,3-benzothiazol-6-yl)-7-(4-fluorophenyl)-1H-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name6-(4-chloro-1,3-benzothiazol-6-yl)-7-(4-fluorophenyl)-1H-1,8-naphthyridin-4-one
PubChem CID137438743
Molecular FormulaC21H11ClFN3OS
Molecular Weight407.86 g/mol
Exact Mass407.03
IUPAC Name6-(4-chloro-1,3-benzothiazol-6-yl)-7-(4-fluorophenyl)-1H-1,8-naphthyridin-4-one
SMILESO=c1cc[nH]c2nc(-c3ccc(F)cc3)c(-c3cc(Cl)c4ncsc4c3)cc12
InChIInChI=1S/C21H11ClFN3OS/c22-16-7-12(8-18-20(16)25-10-28-18)14-9-15-17(27)5-6-24-21(15)26-19(14)11-1-3-13(23)4-2-11/h1-10H,(H,24,26,27)
InChIKeyXRYWIHYXDFPTNL-UHFFFAOYSA-N
XLogP5.66
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.86
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-1,3-benzothiazol-6-yl)-7-(4-fluorophenyl)-1H-1,8-naphthyridin-4-one?
The IUPAC name of 6-(4-chloro-1,3-benzothiazol-6-yl)-7-(4-fluorophenyl)-1H-1,8-naphthyridin-4-one (CID 137438743) is 6-(4-chloro-1,3-benzothiazol-6-yl)-7-(4-fluorophenyl)-1H-1,8-naphthyridin-4-one.
What is the SMILES notation for 6-(4-chloro-1,3-benzothiazol-6-yl)-7-(4-fluorophenyl)-1H-1,8-naphthyridin-4-one?
The canonical SMILES for 6-(4-chloro-1,3-benzothiazol-6-yl)-7-(4-fluorophenyl)-1H-1,8-naphthyridin-4-one is O=c1cc[nH]c2nc(-c3ccc(F)cc3)c(-c3cc(Cl)c4ncsc4c3)cc12.
What is the InChIKey of 6-(4-chloro-1,3-benzothiazol-6-yl)-7-(4-fluorophenyl)-1H-1,8-naphthyridin-4-one?
The InChIKey is XRYWIHYXDFPTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClFN3OS/c22-16-7-12(8-18-20(16)25-10-28-18)14-9-15-17(27)5-6-24-21(15)26-19(14)11-1-3-13(23)4-2-11/h1-10H,(H,24,26,27).
What are the key properties of 6-(4-chloro-1,3-benzothiazol-6-yl)-7-(4-fluorophenyl)-1H-1,8-naphthyridin-4-one?
6-(4-chloro-1,3-benzothiazol-6-yl)-7-(4-fluorophenyl)-1H-1,8-naphthyridin-4-one has a molecular weight of 407.86 g/mol, XLogP of 5.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-1,3-benzothiazol-6-yl)-7-(4-fluorophenyl)-1H-1,8-naphthyridin-4-one is sourced from PubChem (CID 137438743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).