7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1H-pyrido[2,3-b][1,4]oxazin-2-one

C21H14FN3O2S — CID 90095668

IUPAC7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1H-pyrido[2,3-b][1,4]oxazin-2-one
SMILESCc1cc(-c2nc3c(cc2-c2ccc4ncsc4c2)NC(=O)CO3)ccc1F
InChIInChI=1S/C21H14FN3O2S/c1-11-6-13(2-4-15(11)22)20-14(8-17-21(25-20)27-9-19(26)24-17)12-3-5-16-18(7-12)28-10-23-16/h2-8,10H,9H2,1H3,(H,24,26)
InChIKeyIYHIADZTYCUVHT-UHFFFAOYSA-N
MW391.43 g/mol
LogP4.80
Rot. Bonds2

About 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1H-pyrido[2,3-b][1,4]oxazin-2-one

7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1H-pyrido[2,3-b][1,4]oxazin-2-one (PubChem CID 90095668) has the molecular formula C21H14FN3O2S and a molecular weight of 391.43 g/mol. Its IUPAC name is 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1H-pyrido[2,3-b][1,4]oxazin-2-one.

Molecular Properties

Compound Name7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1H-pyrido[2,3-b][1,4]oxazin-2-one
PubChem CID90095668
Molecular FormulaC21H14FN3O2S
Molecular Weight391.43 g/mol
Exact Mass391.08
IUPAC Name7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1H-pyrido[2,3-b][1,4]oxazin-2-one
SMILESCc1cc(-c2nc3c(cc2-c2ccc4ncsc4c2)NC(=O)CO3)ccc1F
InChIInChI=1S/C21H14FN3O2S/c1-11-6-13(2-4-15(11)22)20-14(8-17-21(25-20)27-9-19(26)24-17)12-3-5-16-18(7-12)28-10-23-16/h2-8,10H,9H2,1H3,(H,24,26)
InChIKeyIYHIADZTYCUVHT-UHFFFAOYSA-N
XLogP4.80
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1H-pyrido[2,3-b][1,4]oxazin-2-one?
The IUPAC name of 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1H-pyrido[2,3-b][1,4]oxazin-2-one (CID 90095668) is 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1H-pyrido[2,3-b][1,4]oxazin-2-one.
What is the SMILES notation for 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1H-pyrido[2,3-b][1,4]oxazin-2-one?
The canonical SMILES for 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1H-pyrido[2,3-b][1,4]oxazin-2-one is Cc1cc(-c2nc3c(cc2-c2ccc4ncsc4c2)NC(=O)CO3)ccc1F.
What is the InChIKey of 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1H-pyrido[2,3-b][1,4]oxazin-2-one?
The InChIKey is IYHIADZTYCUVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O2S/c1-11-6-13(2-4-15(11)22)20-14(8-17-21(25-20)27-9-19(26)24-17)12-3-5-16-18(7-12)28-10-23-16/h2-8,10H,9H2,1H3,(H,24,26).
What are the key properties of 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1H-pyrido[2,3-b][1,4]oxazin-2-one?
7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1H-pyrido[2,3-b][1,4]oxazin-2-one has a molecular weight of 391.43 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1H-pyrido[2,3-b][1,4]oxazin-2-one is sourced from PubChem (CID 90095668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).