2-[1-(cyclopropylmethyl)-2-oxo-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzonitrile

C17H13N3OS — CID 54579348

IUPAC2-[1-(cyclopropylmethyl)-2-oxo-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc2c(n1)sc(=O)n2CC1CC1
InChIInChI=1S/C17H13N3OS/c18-9-12-3-1-2-4-13(12)14-7-8-15-16(19-14)22-17(21)20(15)10-11-5-6-11/h1-4,7-8,11H,5-6,10H2
InChIKeyXIFZWDCQZZZRNK-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.41
Rot. Bonds3

About 2-[1-(cyclopropylmethyl)-2-oxo-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzonitrile

2-[1-(cyclopropylmethyl)-2-oxo-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzonitrile (PubChem CID 54579348) has the molecular formula C17H13N3OS and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-[1-(cyclopropylmethyl)-2-oxo-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-(cyclopropylmethyl)-2-oxo-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzonitrile
PubChem CID54579348
Molecular FormulaC17H13N3OS
Molecular Weight307.38 g/mol
Exact Mass307.08
IUPAC Name2-[1-(cyclopropylmethyl)-2-oxo-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc2c(n1)sc(=O)n2CC1CC1
InChIInChI=1S/C17H13N3OS/c18-9-12-3-1-2-4-13(12)14-7-8-15-16(19-14)22-17(21)20(15)10-11-5-6-11/h1-4,7-8,11H,5-6,10H2
InChIKeyXIFZWDCQZZZRNK-UHFFFAOYSA-N
XLogP3.41
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopropylmethyl)-2-oxo-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzonitrile?
The IUPAC name of 2-[1-(cyclopropylmethyl)-2-oxo-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzonitrile (CID 54579348) is 2-[1-(cyclopropylmethyl)-2-oxo-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzonitrile.
What is the SMILES notation for 2-[1-(cyclopropylmethyl)-2-oxo-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzonitrile?
The canonical SMILES for 2-[1-(cyclopropylmethyl)-2-oxo-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzonitrile is N#Cc1ccccc1-c1ccc2c(n1)sc(=O)n2CC1CC1.
What is the InChIKey of 2-[1-(cyclopropylmethyl)-2-oxo-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzonitrile?
The InChIKey is XIFZWDCQZZZRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3OS/c18-9-12-3-1-2-4-13(12)14-7-8-15-16(19-14)22-17(21)20(15)10-11-5-6-11/h1-4,7-8,11H,5-6,10H2.
What are the key properties of 2-[1-(cyclopropylmethyl)-2-oxo-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzonitrile?
2-[1-(cyclopropylmethyl)-2-oxo-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzonitrile has a molecular weight of 307.38 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclopropylmethyl)-2-oxo-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzonitrile is sourced from PubChem (CID 54579348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).