7-[4-(dimethylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile

C15H14N4OS — CID 700081

IUPAC7-[4-(dimethylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
SMILESCN(C)c1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1
InChIInChI=1S/C15H14N4OS/c1-18(2)11-5-3-10(4-6-11)13-12(9-16)14(20)19-7-8-21-15(19)17-13/h3-6H,7-8H2,1-2H3
InChIKeyAYPBGBRRKXJMGC-UHFFFAOYSA-N
MW298.37 g/mol
LogP1.95
Rot. Bonds2

About 7-[4-(dimethylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile

7-[4-(dimethylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile (PubChem CID 700081) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is 7-[4-(dimethylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-[4-(dimethylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
PubChem CID700081
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC Name7-[4-(dimethylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
SMILESCN(C)c1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1
InChIInChI=1S/C15H14N4OS/c1-18(2)11-5-3-10(4-6-11)13-12(9-16)14(20)19-7-8-21-15(19)17-13/h3-6H,7-8H2,1-2H3
InChIKeyAYPBGBRRKXJMGC-UHFFFAOYSA-N
XLogP1.95
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(dimethylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The IUPAC name of 7-[4-(dimethylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile (CID 700081) is 7-[4-(dimethylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-[4-(dimethylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-[4-(dimethylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile is CN(C)c1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1.
What is the InChIKey of 7-[4-(dimethylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The InChIKey is AYPBGBRRKXJMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS/c1-18(2)11-5-3-10(4-6-11)13-12(9-16)14(20)19-7-8-21-15(19)17-13/h3-6H,7-8H2,1-2H3.
What are the key properties of 7-[4-(dimethylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
7-[4-(dimethylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile has a molecular weight of 298.37 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(dimethylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 700081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).