3-[3-(1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]benzonitrile

C22H12N4OS — CID 154605008

IUPAC3-[3-(1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc3[nH]ccc(=O)c3cc2-c2ccc3ncsc3c2)c1
InChIInChI=1S/C22H12N4OS/c23-11-13-2-1-3-15(8-13)21-16(10-17-19(27)6-7-24-22(17)26-21)14-4-5-18-20(9-14)28-12-25-18/h1-10,12H,(H,24,26,27)
InChIKeyMHMQGJGJPRAWCA-UHFFFAOYSA-N
MW380.43 g/mol
LogP4.74
Rot. Bonds2

About 3-[3-(1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]benzonitrile

3-[3-(1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]benzonitrile (PubChem CID 154605008) has the molecular formula C22H12N4OS and a molecular weight of 380.43 g/mol. Its IUPAC name is 3-[3-(1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-(1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]benzonitrile
PubChem CID154605008
Molecular FormulaC22H12N4OS
Molecular Weight380.43 g/mol
Exact Mass380.07
IUPAC Name3-[3-(1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc3[nH]ccc(=O)c3cc2-c2ccc3ncsc3c2)c1
InChIInChI=1S/C22H12N4OS/c23-11-13-2-1-3-15(8-13)21-16(10-17-19(27)6-7-24-22(17)26-21)14-4-5-18-20(9-14)28-12-25-18/h1-10,12H,(H,24,26,27)
InChIKeyMHMQGJGJPRAWCA-UHFFFAOYSA-N
XLogP4.74
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]benzonitrile?
The IUPAC name of 3-[3-(1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]benzonitrile (CID 154605008) is 3-[3-(1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]benzonitrile.
What is the SMILES notation for 3-[3-(1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]benzonitrile?
The canonical SMILES for 3-[3-(1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]benzonitrile is N#Cc1cccc(-c2nc3[nH]ccc(=O)c3cc2-c2ccc3ncsc3c2)c1.
What is the InChIKey of 3-[3-(1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]benzonitrile?
The InChIKey is MHMQGJGJPRAWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N4OS/c23-11-13-2-1-3-15(8-13)21-16(10-17-19(27)6-7-24-22(17)26-21)14-4-5-18-20(9-14)28-12-25-18/h1-10,12H,(H,24,26,27).
What are the key properties of 3-[3-(1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]benzonitrile?
3-[3-(1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]benzonitrile has a molecular weight of 380.43 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 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]benzonitrile is sourced from PubChem (CID 154605008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).