3-oxo-6-(2-pyridin-3-yl-1,3-thiazol-4-yl)-4H-1,4-benzoxazine-8-carbonitrile

C17H10N4O2S — CID 11638557

IUPAC3-oxo-6-(2-pyridin-3-yl-1,3-thiazol-4-yl)-4H-1,4-benzoxazine-8-carbonitrile
SMILESN#Cc1cc(-c2csc(-c3cccnc3)n2)cc2c1OCC(=O)N2
InChIInChI=1S/C17H10N4O2S/c18-6-12-4-11(5-13-16(12)23-8-15(22)20-13)14-9-24-17(21-14)10-2-1-3-19-7-10/h1-5,7,9H,8H2,(H,20,22)
InChIKeyCCFXWKAUAKMFGW-UHFFFAOYSA-N
MW334.36 g/mol
LogP3.07
Rot. Bonds2

About 3-oxo-6-(2-pyridin-3-yl-1,3-thiazol-4-yl)-4H-1,4-benzoxazine-8-carbonitrile

3-oxo-6-(2-pyridin-3-yl-1,3-thiazol-4-yl)-4H-1,4-benzoxazine-8-carbonitrile (PubChem CID 11638557) has the molecular formula C17H10N4O2S and a molecular weight of 334.36 g/mol. Its IUPAC name is 3-oxo-6-(2-pyridin-3-yl-1,3-thiazol-4-yl)-4H-1,4-benzoxazine-8-carbonitrile.

Molecular Properties

Compound Name3-oxo-6-(2-pyridin-3-yl-1,3-thiazol-4-yl)-4H-1,4-benzoxazine-8-carbonitrile
PubChem CID11638557
Molecular FormulaC17H10N4O2S
Molecular Weight334.36 g/mol
Exact Mass334.05
IUPAC Name3-oxo-6-(2-pyridin-3-yl-1,3-thiazol-4-yl)-4H-1,4-benzoxazine-8-carbonitrile
SMILESN#Cc1cc(-c2csc(-c3cccnc3)n2)cc2c1OCC(=O)N2
InChIInChI=1S/C17H10N4O2S/c18-6-12-4-11(5-13-16(12)23-8-15(22)20-13)14-9-24-17(21-14)10-2-1-3-19-7-10/h1-5,7,9H,8H2,(H,20,22)
InChIKeyCCFXWKAUAKMFGW-UHFFFAOYSA-N
XLogP3.07
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-6-(2-pyridin-3-yl-1,3-thiazol-4-yl)-4H-1,4-benzoxazine-8-carbonitrile?
The IUPAC name of 3-oxo-6-(2-pyridin-3-yl-1,3-thiazol-4-yl)-4H-1,4-benzoxazine-8-carbonitrile (CID 11638557) is 3-oxo-6-(2-pyridin-3-yl-1,3-thiazol-4-yl)-4H-1,4-benzoxazine-8-carbonitrile.
What is the SMILES notation for 3-oxo-6-(2-pyridin-3-yl-1,3-thiazol-4-yl)-4H-1,4-benzoxazine-8-carbonitrile?
The canonical SMILES for 3-oxo-6-(2-pyridin-3-yl-1,3-thiazol-4-yl)-4H-1,4-benzoxazine-8-carbonitrile is N#Cc1cc(-c2csc(-c3cccnc3)n2)cc2c1OCC(=O)N2.
What is the InChIKey of 3-oxo-6-(2-pyridin-3-yl-1,3-thiazol-4-yl)-4H-1,4-benzoxazine-8-carbonitrile?
The InChIKey is CCFXWKAUAKMFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N4O2S/c18-6-12-4-11(5-13-16(12)23-8-15(22)20-13)14-9-24-17(21-14)10-2-1-3-19-7-10/h1-5,7,9H,8H2,(H,20,22).
What are the key properties of 3-oxo-6-(2-pyridin-3-yl-1,3-thiazol-4-yl)-4H-1,4-benzoxazine-8-carbonitrile?
3-oxo-6-(2-pyridin-3-yl-1,3-thiazol-4-yl)-4H-1,4-benzoxazine-8-carbonitrile has a molecular weight of 334.36 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-6-(2-pyridin-3-yl-1,3-thiazol-4-yl)-4H-1,4-benzoxazine-8-carbonitrile is sourced from PubChem (CID 11638557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).