4-chloro-6-fluoro-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazole

C18H13ClFN3OS — CID 139522811

IUPAC4-chloro-6-fluoro-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazole
SMILESCOCc1cnc2c(-c3nc4c(Cl)cc(F)cc4s3)cc(C)cc2n1
InChIInChI=1S/C18H13ClFN3OS/c1-9-3-12(16-14(4-9)22-11(7-21-16)8-24-2)18-23-17-13(19)5-10(20)6-15(17)25-18/h3-7H,8H2,1-2H3
InChIKeyNQGPFRDSZANYNH-UHFFFAOYSA-N
MW373.84 g/mol
LogP5.15
Rot. Bonds3

About 4-chloro-6-fluoro-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazole

4-chloro-6-fluoro-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazole (PubChem CID 139522811) has the molecular formula C18H13ClFN3OS and a molecular weight of 373.84 g/mol. Its IUPAC name is 4-chloro-6-fluoro-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name4-chloro-6-fluoro-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazole
PubChem CID139522811
Molecular FormulaC18H13ClFN3OS
Molecular Weight373.84 g/mol
Exact Mass373.05
IUPAC Name4-chloro-6-fluoro-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazole
SMILESCOCc1cnc2c(-c3nc4c(Cl)cc(F)cc4s3)cc(C)cc2n1
InChIInChI=1S/C18H13ClFN3OS/c1-9-3-12(16-14(4-9)22-11(7-21-16)8-24-2)18-23-17-13(19)5-10(20)6-15(17)25-18/h3-7H,8H2,1-2H3
InChIKeyNQGPFRDSZANYNH-UHFFFAOYSA-N
XLogP5.15
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.84
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-fluoro-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazole?
The IUPAC name of 4-chloro-6-fluoro-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazole (CID 139522811) is 4-chloro-6-fluoro-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazole.
What is the SMILES notation for 4-chloro-6-fluoro-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazole?
The canonical SMILES for 4-chloro-6-fluoro-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazole is COCc1cnc2c(-c3nc4c(Cl)cc(F)cc4s3)cc(C)cc2n1.
What is the InChIKey of 4-chloro-6-fluoro-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazole?
The InChIKey is NQGPFRDSZANYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3OS/c1-9-3-12(16-14(4-9)22-11(7-21-16)8-24-2)18-23-17-13(19)5-10(20)6-15(17)25-18/h3-7H,8H2,1-2H3.
What are the key properties of 4-chloro-6-fluoro-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazole?
4-chloro-6-fluoro-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazole has a molecular weight of 373.84 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-fluoro-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazole is sourced from PubChem (CID 139522811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).