6-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one

C22H14ClN3OS — CID 137438171

IUPAC6-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one
SMILESCc1nc2c(Cl)cc(-c3cc4ccc(=O)[nH]c4nc3-c3ccccc3)cc2s1
InChIInChI=1S/C22H14ClN3OS/c1-12-24-21-17(23)10-15(11-18(21)28-12)16-9-14-7-8-19(27)25-22(14)26-20(16)13-5-3-2-4-6-13/h2-11H,1H3,(H,25,26,27)
InChIKeyGSVVNXIOYGDLAG-UHFFFAOYSA-N
MW403.89 g/mol
LogP5.83
Rot. Bonds2

About 6-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one

6-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one (PubChem CID 137438171) has the molecular formula C22H14ClN3OS and a molecular weight of 403.89 g/mol. Its IUPAC name is 6-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one
PubChem CID137438171
Molecular FormulaC22H14ClN3OS
Molecular Weight403.89 g/mol
Exact Mass403.05
IUPAC Name6-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one
SMILESCc1nc2c(Cl)cc(-c3cc4ccc(=O)[nH]c4nc3-c3ccccc3)cc2s1
InChIInChI=1S/C22H14ClN3OS/c1-12-24-21-17(23)10-15(11-18(21)28-12)16-9-14-7-8-19(27)25-22(14)26-20(16)13-5-3-2-4-6-13/h2-11H,1H3,(H,25,26,27)
InChIKeyGSVVNXIOYGDLAG-UHFFFAOYSA-N
XLogP5.83
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.89
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one (CID 137438171) is 6-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one is Cc1nc2c(Cl)cc(-c3cc4ccc(=O)[nH]c4nc3-c3ccccc3)cc2s1.
What is the InChIKey of 6-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one?
The InChIKey is GSVVNXIOYGDLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN3OS/c1-12-24-21-17(23)10-15(11-18(21)28-12)16-9-14-7-8-19(27)25-22(14)26-20(16)13-5-3-2-4-6-13/h2-11H,1H3,(H,25,26,27).
What are the key properties of 6-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one?
6-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one has a molecular weight of 403.89 g/mol, XLogP of 5.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 137438171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).