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

C18H12F3N3O2S — CID 134181120

IUPAC2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-4-fluoro-6-methoxy-1,3-benzothiazole
SMILESCOc1cc(F)c2nc(-c3cc(C)cc4nc(OC(F)F)cnc34)sc2c1
InChIInChI=1S/C18H12F3N3O2S/c1-8-3-10(15-12(4-8)23-14(7-22-15)26-18(20)21)17-24-16-11(19)5-9(25-2)6-13(16)27-17/h3-7,18H,1-2H3
InChIKeyTZOIENWBZYDBAK-UHFFFAOYSA-N
MW391.37 g/mol
LogP4.96
Rot. Bonds4

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

2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-4-fluoro-6-methoxy-1,3-benzothiazole (PubChem CID 134181120) has the molecular formula C18H12F3N3O2S and a molecular weight of 391.37 g/mol. Its IUPAC name is 2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-4-fluoro-6-methoxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-4-fluoro-6-methoxy-1,3-benzothiazole
PubChem CID134181120
Molecular FormulaC18H12F3N3O2S
Molecular Weight391.37 g/mol
Exact Mass391.06
IUPAC Name2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-4-fluoro-6-methoxy-1,3-benzothiazole
SMILESCOc1cc(F)c2nc(-c3cc(C)cc4nc(OC(F)F)cnc34)sc2c1
InChIInChI=1S/C18H12F3N3O2S/c1-8-3-10(15-12(4-8)23-14(7-22-15)26-18(20)21)17-24-16-11(19)5-9(25-2)6-13(16)27-17/h3-7,18H,1-2H3
InChIKeyTZOIENWBZYDBAK-UHFFFAOYSA-N
XLogP4.96
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-4-fluoro-6-methoxy-1,3-benzothiazole?
The IUPAC name of 2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-4-fluoro-6-methoxy-1,3-benzothiazole (CID 134181120) is 2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-4-fluoro-6-methoxy-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-4-fluoro-6-methoxy-1,3-benzothiazole?
The canonical SMILES for 2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-4-fluoro-6-methoxy-1,3-benzothiazole is COc1cc(F)c2nc(-c3cc(C)cc4nc(OC(F)F)cnc34)sc2c1.
What is the InChIKey of 2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-4-fluoro-6-methoxy-1,3-benzothiazole?
The InChIKey is TZOIENWBZYDBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O2S/c1-8-3-10(15-12(4-8)23-14(7-22-15)26-18(20)21)17-24-16-11(19)5-9(25-2)6-13(16)27-17/h3-7,18H,1-2H3.
What are the key properties of 2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-4-fluoro-6-methoxy-1,3-benzothiazole?
2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-4-fluoro-6-methoxy-1,3-benzothiazole has a molecular weight of 391.37 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-4-fluoro-6-methoxy-1,3-benzothiazole is sourced from PubChem (CID 134181120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).