3-[3-(1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(1,3-benzoxazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(4-chloro-1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(4-chloro-1,3-benzoxazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile

C92H54Cl2N16O6S2 — CID 163497301

IUPAC3-[3-(1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(1,3-benzoxazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(4-chloro-1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(4-chloro-1,3-benzoxazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1-c1nc2[nH]ccc(=O)c2cc1-c1cc(Cl)c2ncoc2c1.Cc1c(C#N)cccc1-c1nc2[nH]ccc(=O)c2cc1-c1cc(Cl)c2ncsc2c1.Cc1c(C#N)cccc1-c1nc2[nH]ccc(=O)c2cc1-c1ccc2ncoc2c1.Cc1c(C#N)cccc1-c1nc2[nH]ccc(=O)c2cc1-c1ccc2ncsc2c1
InChIInChI=1S/C23H13ClN4O2.C23H13ClN4OS.C23H14N4O2.C23H14N4OS/c2*1-12-13(10-25)3-2-4-15(12)21-16(9-17-19(29)5-6-26-23(17)28-21)14-7-18(24)22-20(8-14)30-11-27-22;2*1-13-15(11-24)3-2-4-16(13)22-17(10-18-20(28)7-8-25-23(18)27-22)14-5-6-19-21(9-14)29-12-26-19/h2*2-9,11H,1H3,(H,26,28,29);2*2-10,12H,1H3,(H,25,27,28)
InChIKeyCRVBYKJOYJEYHI-UHFFFAOYSA-N
MW1614.59 g/mol
LogP20.56
Rot. Bonds8

About 3-[3-(1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(1,3-benzoxazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(4-chloro-1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(4-chloro-1,3-benzoxazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile

3-[3-(1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(1,3-benzoxazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(4-chloro-1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(4-chloro-1,3-benzoxazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile (PubChem CID 163497301) has the molecular formula C92H54Cl2N16O6S2 and a molecular weight of 1614.59 g/mol. Its IUPAC name is 3-[3-(1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(1,3-benzoxazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(4-chloro-1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(4-chloro-1,3-benzoxazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[3-(1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(1,3-benzoxazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(4-chloro-1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(4-chloro-1,3-benzoxazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile
PubChem CID163497301
Molecular FormulaC92H54Cl2N16O6S2
Molecular Weight1614.59 g/mol
Exact Mass1612.32
IUPAC Name3-[3-(1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(1,3-benzoxazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(4-chloro-1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(4-chloro-1,3-benzoxazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1-c1nc2[nH]ccc(=O)c2cc1-c1cc(Cl)c2ncoc2c1.Cc1c(C#N)cccc1-c1nc2[nH]ccc(=O)c2cc1-c1cc(Cl)c2ncsc2c1.Cc1c(C#N)cccc1-c1nc2[nH]ccc(=O)c2cc1-c1ccc2ncoc2c1.Cc1c(C#N)cccc1-c1nc2[nH]ccc(=O)c2cc1-c1ccc2ncsc2c1
InChIInChI=1S/C23H13ClN4O2.C23H13ClN4OS.C23H14N4O2.C23H14N4OS/c2*1-12-13(10-25)3-2-4-15(12)21-16(9-17-19(29)5-6-26-23(17)28-21)14-7-18(24)22-20(8-14)30-11-27-22;2*1-13-15(11-24)3-2-4-16(13)22-17(10-18-20(28)7-8-25-23(18)27-22)14-5-6-19-21(9-14)29-12-26-19/h2*2-9,11H,1H3,(H,26,28,29);2*2-10,12H,1H3,(H,25,27,28)
InChIKeyCRVBYKJOYJEYHI-UHFFFAOYSA-N
XLogP20.56
TPSA356.00 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001614.59
LogP ≤ 520.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze 3-[3-(1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(1,3-benzoxazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(4-chloro-1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(4-chloro-1,3-benzoxazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(1,3-benzoxazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(4-chloro-1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(4-chloro-1,3-benzoxazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile?
The IUPAC name of 3-[3-(1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(1,3-benzoxazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(4-chloro-1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(4-chloro-1,3-benzoxazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile (CID 163497301) is 3-[3-(1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(1,3-benzoxazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(4-chloro-1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(4-chloro-1,3-benzoxazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[3-(1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(1,3-benzoxazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(4-chloro-1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(4-chloro-1,3-benzoxazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile?
The canonical SMILES for 3-[3-(1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(1,3-benzoxazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(4-chloro-1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(4-chloro-1,3-benzoxazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile is Cc1c(C#N)cccc1-c1nc2[nH]ccc(=O)c2cc1-c1cc(Cl)c2ncoc2c1.Cc1c(C#N)cccc1-c1nc2[nH]ccc(=O)c2cc1-c1cc(Cl)c2ncsc2c1.Cc1c(C#N)cccc1-c1nc2[nH]ccc(=O)c2cc1-c1ccc2ncoc2c1.Cc1c(C#N)cccc1-c1nc2[nH]ccc(=O)c2cc1-c1ccc2ncsc2c1.
What is the InChIKey of 3-[3-(1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(1,3-benzoxazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(4-chloro-1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(4-chloro-1,3-benzoxazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile?
The InChIKey is CRVBYKJOYJEYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClN4O2.C23H13ClN4OS.C23H14N4O2.C23H14N4OS/c2*1-12-13(10-25)3-2-4-15(12)21-16(9-17-19(29)5-6-26-23(17)28-21)14-7-18(24)22-20(8-14)30-11-27-22;2*1-13-15(11-24)3-2-4-16(13)22-17(10-18-20(28)7-8-25-23(18)27-22)14-5-6-19-21(9-14)29-12-26-19/h2*2-9,11H,1H3,(H,26,28,29);2*2-10,12H,1H3,(H,25,27,28).
What are the key properties of 3-[3-(1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(1,3-benzoxazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(4-chloro-1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(4-chloro-1,3-benzoxazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile?
3-[3-(1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(1,3-benzoxazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(4-chloro-1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(4-chloro-1,3-benzoxazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile has a molecular weight of 1614.59 g/mol, XLogP of 20.56, 8 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(1,3-benzoxazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(4-chloro-1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile;3-[3-(4-chloro-1,3-benzoxazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-2-methylbenzonitrile is sourced from PubChem (CID 163497301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).