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

C22H16FN3O2S — CID 90096128

IUPAC7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1-methylpyrido[2,3-b][1,4]oxazin-2-one
SMILESCc1cc(-c2nc3c(cc2-c2ccc4ncsc4c2)N(C)C(=O)CO3)ccc1F
InChIInChI=1S/C22H16FN3O2S/c1-12-7-14(3-5-16(12)23)21-15(13-4-6-17-19(8-13)29-11-24-17)9-18-22(25-21)28-10-20(27)26(18)2/h3-9,11H,10H2,1-2H3
InChIKeyCBDLHSLJZAVOHS-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.83
Rot. Bonds2

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

7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1-methylpyrido[2,3-b][1,4]oxazin-2-one (PubChem CID 90096128) has the molecular formula C22H16FN3O2S and a molecular weight of 405.45 g/mol. Its IUPAC name is 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1-methylpyrido[2,3-b][1,4]oxazin-2-one.

Molecular Properties

Compound Name7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1-methylpyrido[2,3-b][1,4]oxazin-2-one
PubChem CID90096128
Molecular FormulaC22H16FN3O2S
Molecular Weight405.45 g/mol
Exact Mass405.09
IUPAC Name7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1-methylpyrido[2,3-b][1,4]oxazin-2-one
SMILESCc1cc(-c2nc3c(cc2-c2ccc4ncsc4c2)N(C)C(=O)CO3)ccc1F
InChIInChI=1S/C22H16FN3O2S/c1-12-7-14(3-5-16(12)23)21-15(13-4-6-17-19(8-13)29-11-24-17)9-18-22(25-21)28-10-20(27)26(18)2/h3-9,11H,10H2,1-2H3
InChIKeyCBDLHSLJZAVOHS-UHFFFAOYSA-N
XLogP4.83
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.83
H-Bond Donors ≤ 50
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)-1-methylpyrido[2,3-b][1,4]oxazin-2-one?
The IUPAC name of 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1-methylpyrido[2,3-b][1,4]oxazin-2-one (CID 90096128) is 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1-methylpyrido[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)-1-methylpyrido[2,3-b][1,4]oxazin-2-one?
The canonical SMILES for 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1-methylpyrido[2,3-b][1,4]oxazin-2-one is Cc1cc(-c2nc3c(cc2-c2ccc4ncsc4c2)N(C)C(=O)CO3)ccc1F.
What is the InChIKey of 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1-methylpyrido[2,3-b][1,4]oxazin-2-one?
The InChIKey is CBDLHSLJZAVOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O2S/c1-12-7-14(3-5-16(12)23)21-15(13-4-6-17-19(8-13)29-11-24-17)9-18-22(25-21)28-10-20(27)26(18)2/h3-9,11H,10H2,1-2H3.
What are the key properties of 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1-methylpyrido[2,3-b][1,4]oxazin-2-one?
7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1-methylpyrido[2,3-b][1,4]oxazin-2-one has a molecular weight of 405.45 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 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)-1-methylpyrido[2,3-b][1,4]oxazin-2-one is sourced from PubChem (CID 90096128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).