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

C22H13ClFN3OS — CID 137438194

IUPAC6-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-(4-fluorophenyl)-1H-1,8-naphthyridin-4-one
SMILESCc1nc2c(Cl)cc(-c3cc4c(=O)cc[nH]c4nc3-c3ccc(F)cc3)cc2s1
InChIInChI=1S/C22H13ClFN3OS/c1-11-26-21-17(23)8-13(9-19(21)29-11)15-10-16-18(28)6-7-25-22(16)27-20(15)12-2-4-14(24)5-3-12/h2-10H,1H3,(H,25,27,28)
InChIKeyRPCINRZNOCFSPI-UHFFFAOYSA-N
MW421.88 g/mol
LogP5.97
Rot. Bonds2

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

6-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-(4-fluorophenyl)-1H-1,8-naphthyridin-4-one (PubChem CID 137438194) has the molecular formula C22H13ClFN3OS and a molecular weight of 421.88 g/mol. Its IUPAC name is 6-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-(4-fluorophenyl)-1H-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name6-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-(4-fluorophenyl)-1H-1,8-naphthyridin-4-one
PubChem CID137438194
Molecular FormulaC22H13ClFN3OS
Molecular Weight421.88 g/mol
Exact Mass421.05
IUPAC Name6-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-(4-fluorophenyl)-1H-1,8-naphthyridin-4-one
SMILESCc1nc2c(Cl)cc(-c3cc4c(=O)cc[nH]c4nc3-c3ccc(F)cc3)cc2s1
InChIInChI=1S/C22H13ClFN3OS/c1-11-26-21-17(23)8-13(9-19(21)29-11)15-10-16-18(28)6-7-25-22(16)27-20(15)12-2-4-14(24)5-3-12/h2-10H,1H3,(H,25,27,28)
InChIKeyRPCINRZNOCFSPI-UHFFFAOYSA-N
XLogP5.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.88
LogP ≤ 55.97
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-(4-fluorophenyl)-1H-1,8-naphthyridin-4-one?
The IUPAC name of 6-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-(4-fluorophenyl)-1H-1,8-naphthyridin-4-one (CID 137438194) is 6-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-(4-fluorophenyl)-1H-1,8-naphthyridin-4-one.
What is the SMILES notation for 6-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-(4-fluorophenyl)-1H-1,8-naphthyridin-4-one?
The canonical SMILES for 6-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-(4-fluorophenyl)-1H-1,8-naphthyridin-4-one is Cc1nc2c(Cl)cc(-c3cc4c(=O)cc[nH]c4nc3-c3ccc(F)cc3)cc2s1.
What is the InChIKey of 6-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-(4-fluorophenyl)-1H-1,8-naphthyridin-4-one?
The InChIKey is RPCINRZNOCFSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClFN3OS/c1-11-26-21-17(23)8-13(9-19(21)29-11)15-10-16-18(28)6-7-25-22(16)27-20(15)12-2-4-14(24)5-3-12/h2-10H,1H3,(H,25,27,28).
What are the key properties of 6-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-(4-fluorophenyl)-1H-1,8-naphthyridin-4-one?
6-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-(4-fluorophenyl)-1H-1,8-naphthyridin-4-one has a molecular weight of 421.88 g/mol, XLogP of 5.97, 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-(4-fluorophenyl)-1H-1,8-naphthyridin-4-one is sourced from PubChem (CID 137438194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).