2-(7-oxo-1-azacyclohepta-2,4,5-trien-4-yl)-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile

C14H8N4OS — CID 90317106

IUPAC2-(7-oxo-1-azacyclohepta-2,4,5-trien-4-yl)-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile
SMILESN#CC(C1=C=CC(=O)NC=C1)c1nc2cccnc2s1
InChIInChI=1S/C14H8N4OS/c15-8-10(9-3-4-12(19)16-7-5-9)13-18-11-2-1-6-17-14(11)20-13/h1-2,4-7,10H,(H,16,19)
InChIKeyBWDJQBUIWSVIOV-UHFFFAOYSA-N
MW280.31 g/mol
LogP2.02
Rot. Bonds2

About 2-(7-oxo-1-azacyclohepta-2,4,5-trien-4-yl)-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile

2-(7-oxo-1-azacyclohepta-2,4,5-trien-4-yl)-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile (PubChem CID 90317106) has the molecular formula C14H8N4OS and a molecular weight of 280.31 g/mol. Its IUPAC name is 2-(7-oxo-1-azacyclohepta-2,4,5-trien-4-yl)-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(7-oxo-1-azacyclohepta-2,4,5-trien-4-yl)-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile
PubChem CID90317106
Molecular FormulaC14H8N4OS
Molecular Weight280.31 g/mol
Exact Mass280.04
IUPAC Name2-(7-oxo-1-azacyclohepta-2,4,5-trien-4-yl)-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile
SMILESN#CC(C1=C=CC(=O)NC=C1)c1nc2cccnc2s1
InChIInChI=1S/C14H8N4OS/c15-8-10(9-3-4-12(19)16-7-5-9)13-18-11-2-1-6-17-14(11)20-13/h1-2,4-7,10H,(H,16,19)
InChIKeyBWDJQBUIWSVIOV-UHFFFAOYSA-N
XLogP2.02
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(7-oxo-1-azacyclohepta-2,4,5-trien-4-yl)-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile?
The IUPAC name of 2-(7-oxo-1-azacyclohepta-2,4,5-trien-4-yl)-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile (CID 90317106) is 2-(7-oxo-1-azacyclohepta-2,4,5-trien-4-yl)-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile.
What is the SMILES notation for 2-(7-oxo-1-azacyclohepta-2,4,5-trien-4-yl)-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile?
The canonical SMILES for 2-(7-oxo-1-azacyclohepta-2,4,5-trien-4-yl)-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile is N#CC(C1=C=CC(=O)NC=C1)c1nc2cccnc2s1.
What is the InChIKey of 2-(7-oxo-1-azacyclohepta-2,4,5-trien-4-yl)-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile?
The InChIKey is BWDJQBUIWSVIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4OS/c15-8-10(9-3-4-12(19)16-7-5-9)13-18-11-2-1-6-17-14(11)20-13/h1-2,4-7,10H,(H,16,19).
What are the key properties of 2-(7-oxo-1-azacyclohepta-2,4,5-trien-4-yl)-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile?
2-(7-oxo-1-azacyclohepta-2,4,5-trien-4-yl)-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile has a molecular weight of 280.31 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-oxo-1-azacyclohepta-2,4,5-trien-4-yl)-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile is sourced from PubChem (CID 90317106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).