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

C21H14FN3OS — CID 90096206

IUPAC7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1H-pyrido[2,3-b][1,4]oxazine
SMILESCc1cc(-c2nc3c(cc2-c2ccc4ncsc4c2)NC=CO3)ccc1F
InChIInChI=1S/C21H14FN3OS/c1-12-8-14(2-4-16(12)22)20-15(10-18-21(25-20)26-7-6-23-18)13-3-5-17-19(9-13)27-11-24-17/h2-11,23H,1H3
InChIKeyVLGHGIDQCIMQAN-UHFFFAOYSA-N
MW375.43 g/mol
LogP5.75
Rot. Bonds2

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

7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1H-pyrido[2,3-b][1,4]oxazine (PubChem CID 90096206) has the molecular formula C21H14FN3OS and a molecular weight of 375.43 g/mol. Its IUPAC name is 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1H-pyrido[2,3-b][1,4]oxazine.

Molecular Properties

Compound Name7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1H-pyrido[2,3-b][1,4]oxazine
PubChem CID90096206
Molecular FormulaC21H14FN3OS
Molecular Weight375.43 g/mol
Exact Mass375.08
IUPAC Name7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1H-pyrido[2,3-b][1,4]oxazine
SMILESCc1cc(-c2nc3c(cc2-c2ccc4ncsc4c2)NC=CO3)ccc1F
InChIInChI=1S/C21H14FN3OS/c1-12-8-14(2-4-16(12)22)20-15(10-18-21(25-20)26-7-6-23-18)13-3-5-17-19(9-13)27-11-24-17/h2-11,23H,1H3
InChIKeyVLGHGIDQCIMQAN-UHFFFAOYSA-N
XLogP5.75
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.43
LogP ≤ 55.75
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]oxazine?
The IUPAC name of 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1H-pyrido[2,3-b][1,4]oxazine (CID 90096206) is 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1H-pyrido[2,3-b][1,4]oxazine.
What is the SMILES notation for 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1H-pyrido[2,3-b][1,4]oxazine?
The canonical SMILES for 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1H-pyrido[2,3-b][1,4]oxazine is Cc1cc(-c2nc3c(cc2-c2ccc4ncsc4c2)NC=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]oxazine?
The InChIKey is VLGHGIDQCIMQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3OS/c1-12-8-14(2-4-16(12)22)20-15(10-18-21(25-20)26-7-6-23-18)13-3-5-17-19(9-13)27-11-24-17/h2-11,23H,1H3.
What are the key properties of 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1H-pyrido[2,3-b][1,4]oxazine?
7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1H-pyrido[2,3-b][1,4]oxazine has a molecular weight of 375.43 g/mol, XLogP of 5.75, 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]oxazine is sourced from PubChem (CID 90096206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).