2-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)-5H-pyrido[2,3-b]pyrazin-8-one

C21H12ClFN4OS — CID 154657400

IUPAC2-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)-5H-pyrido[2,3-b]pyrazin-8-one
SMILESCc1nc2c(Cl)cc(-c3nc4c(=O)cc[nH]c4nc3-c3ccc(F)cc3)cc2s1
InChIInChI=1S/C21H12ClFN4OS/c1-10-25-19-14(22)8-12(9-16(19)29-10)18-17(11-2-4-13(23)5-3-11)27-21-20(26-18)15(28)6-7-24-21/h2-9H,1H3,(H,24,27,28)
InChIKeyCSHYNPSHDOPSEL-UHFFFAOYSA-N
MW422.87 g/mol
LogP5.36
Rot. Bonds2

About 2-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)-5H-pyrido[2,3-b]pyrazin-8-one

2-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)-5H-pyrido[2,3-b]pyrazin-8-one (PubChem CID 154657400) has the molecular formula C21H12ClFN4OS and a molecular weight of 422.87 g/mol. Its IUPAC name is 2-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)-5H-pyrido[2,3-b]pyrazin-8-one.

Molecular Properties

Compound Name2-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)-5H-pyrido[2,3-b]pyrazin-8-one
PubChem CID154657400
Molecular FormulaC21H12ClFN4OS
Molecular Weight422.87 g/mol
Exact Mass422.04
IUPAC Name2-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)-5H-pyrido[2,3-b]pyrazin-8-one
SMILESCc1nc2c(Cl)cc(-c3nc4c(=O)cc[nH]c4nc3-c3ccc(F)cc3)cc2s1
InChIInChI=1S/C21H12ClFN4OS/c1-10-25-19-14(22)8-12(9-16(19)29-10)18-17(11-2-4-13(23)5-3-11)27-21-20(26-18)15(28)6-7-24-21/h2-9H,1H3,(H,24,27,28)
InChIKeyCSHYNPSHDOPSEL-UHFFFAOYSA-N
XLogP5.36
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.87
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)-5H-pyrido[2,3-b]pyrazin-8-one?
The IUPAC name of 2-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)-5H-pyrido[2,3-b]pyrazin-8-one (CID 154657400) is 2-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)-5H-pyrido[2,3-b]pyrazin-8-one.
What is the SMILES notation for 2-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)-5H-pyrido[2,3-b]pyrazin-8-one?
The canonical SMILES for 2-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)-5H-pyrido[2,3-b]pyrazin-8-one is Cc1nc2c(Cl)cc(-c3nc4c(=O)cc[nH]c4nc3-c3ccc(F)cc3)cc2s1.
What is the InChIKey of 2-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)-5H-pyrido[2,3-b]pyrazin-8-one?
The InChIKey is CSHYNPSHDOPSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClFN4OS/c1-10-25-19-14(22)8-12(9-16(19)29-10)18-17(11-2-4-13(23)5-3-11)27-21-20(26-18)15(28)6-7-24-21/h2-9H,1H3,(H,24,27,28).
What are the key properties of 2-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)-5H-pyrido[2,3-b]pyrazin-8-one?
2-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)-5H-pyrido[2,3-b]pyrazin-8-one has a molecular weight of 422.87 g/mol, XLogP of 5.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)-5H-pyrido[2,3-b]pyrazin-8-one is sourced from PubChem (CID 154657400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).