3-[3-(1,3-benzothiazol-6-yl)-7-oxo-8H-1,8-naphthyridin-2-yl]benzonitrile

C22H12N4OS — CID 154604929

IUPAC3-[3-(1,3-benzothiazol-6-yl)-7-oxo-8H-1,8-naphthyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc3[nH]c(=O)ccc3cc2-c2ccc3ncsc3c2)c1
InChIInChI=1S/C22H12N4OS/c23-11-13-2-1-3-15(8-13)21-17(9-16-5-7-20(27)25-22(16)26-21)14-4-6-18-19(10-14)28-12-24-18/h1-10,12H,(H,25,26,27)
InChIKeyWWFXTEQIGMVJDN-UHFFFAOYSA-N
MW380.43 g/mol
LogP4.74
Rot. Bonds2

About 3-[3-(1,3-benzothiazol-6-yl)-7-oxo-8H-1,8-naphthyridin-2-yl]benzonitrile

3-[3-(1,3-benzothiazol-6-yl)-7-oxo-8H-1,8-naphthyridin-2-yl]benzonitrile (PubChem CID 154604929) 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)-7-oxo-8H-1,8-naphthyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-(1,3-benzothiazol-6-yl)-7-oxo-8H-1,8-naphthyridin-2-yl]benzonitrile
PubChem CID154604929
Molecular FormulaC22H12N4OS
Molecular Weight380.43 g/mol
Exact Mass380.07
IUPAC Name3-[3-(1,3-benzothiazol-6-yl)-7-oxo-8H-1,8-naphthyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc3[nH]c(=O)ccc3cc2-c2ccc3ncsc3c2)c1
InChIInChI=1S/C22H12N4OS/c23-11-13-2-1-3-15(8-13)21-17(9-16-5-7-20(27)25-22(16)26-21)14-4-6-18-19(10-14)28-12-24-18/h1-10,12H,(H,25,26,27)
InChIKeyWWFXTEQIGMVJDN-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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Related Compounds

3-[3-(1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]benzonitrile
CID 154605008
3-[3-[2-(methylamino)-4-pyridinyl]-7-oxo-8H-1,8-naphthyridin-2-yl]benzonitrile
CID 154605030
3-[2-(1,3-benzothiazol-6-yl)-8-oxo-5H-pyrido[2,3-b]pyrazin-3-yl]benzonitrile
CID 154657223
3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]benzonitrile
CID 70979611
3-[3-(3-methylbenzimidazol-5-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]benzonitrile
CID 154605029
6-fluoranthen-3-yl-1,3-benzothiazole
CID 121287541
6-(3-chlorophenyl)-1,3-benzothiazole
CID 166918051
6-(1,3-benzothiazol-6-yl)-7-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-1,8-naphthyridin-4-one
CID 137438406
1,3-benzothiazole-5-carbonitrile
CID 10702104
6-[4-(3-methylphenyl)-1H-imidazol-5-yl]-1,3-benzothiazole
CID 122510529
6-[4-(3-chlorophenyl)-1H-imidazol-5-yl]-1,3-benzothiazole
CID 122510648
3-[2-(1,3-benzoxazol-6-yl)-6-oxo-5H-pyrido[2,3-b]pyrazin-3-yl]-2-methylbenzonitrile
CID 154657301

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzothiazol-6-yl)-7-oxo-8H-1,8-naphthyridin-2-yl]benzonitrile?
The IUPAC name of 3-[3-(1,3-benzothiazol-6-yl)-7-oxo-8H-1,8-naphthyridin-2-yl]benzonitrile (CID 154604929) is 3-[3-(1,3-benzothiazol-6-yl)-7-oxo-8H-1,8-naphthyridin-2-yl]benzonitrile.
What is the SMILES notation for 3-[3-(1,3-benzothiazol-6-yl)-7-oxo-8H-1,8-naphthyridin-2-yl]benzonitrile?
The canonical SMILES for 3-[3-(1,3-benzothiazol-6-yl)-7-oxo-8H-1,8-naphthyridin-2-yl]benzonitrile is N#Cc1cccc(-c2nc3[nH]c(=O)ccc3cc2-c2ccc3ncsc3c2)c1.
What is the InChIKey of 3-[3-(1,3-benzothiazol-6-yl)-7-oxo-8H-1,8-naphthyridin-2-yl]benzonitrile?
The InChIKey is WWFXTEQIGMVJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N4OS/c23-11-13-2-1-3-15(8-13)21-17(9-16-5-7-20(27)25-22(16)26-21)14-4-6-18-19(10-14)28-12-24-18/h1-10,12H,(H,25,26,27).
What are the key properties of 3-[3-(1,3-benzothiazol-6-yl)-7-oxo-8H-1,8-naphthyridin-2-yl]benzonitrile?
3-[3-(1,3-benzothiazol-6-yl)-7-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)-7-oxo-8H-1,8-naphthyridin-2-yl]benzonitrile is sourced from PubChem (CID 154604929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).