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

C13H7Cl2N3OS — CID 895073

IUPAC7-(3,4-dichlorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)c(Cl)c2)nc2n(c1=O)CCS2
InChIInChI=1S/C13H7Cl2N3OS/c14-9-2-1-7(5-10(9)15)11-8(6-16)12(19)18-3-4-20-13(18)17-11/h1-2,5H,3-4H2
InChIKeyFEXFJCPURPGDLW-UHFFFAOYSA-N
MW324.19 g/mol
LogP3.19
Rot. Bonds1

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

7-(3,4-dichlorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile (PubChem CID 895073) has the molecular formula C13H7Cl2N3OS and a molecular weight of 324.19 g/mol. Its IUPAC name is 7-(3,4-dichlorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-(3,4-dichlorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
PubChem CID895073
Molecular FormulaC13H7Cl2N3OS
Molecular Weight324.19 g/mol
Exact Mass322.97
IUPAC Name7-(3,4-dichlorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)c(Cl)c2)nc2n(c1=O)CCS2
InChIInChI=1S/C13H7Cl2N3OS/c14-9-2-1-7(5-10(9)15)11-8(6-16)12(19)18-3-4-20-13(18)17-11/h1-2,5H,3-4H2
InChIKeyFEXFJCPURPGDLW-UHFFFAOYSA-N
XLogP3.19
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.19
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-(3,4-dichlorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dichlorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The IUPAC name of 7-(3,4-dichlorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile (CID 895073) is 7-(3,4-dichlorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-(3,4-dichlorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-(3,4-dichlorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile is N#Cc1c(-c2ccc(Cl)c(Cl)c2)nc2n(c1=O)CCS2.
What is the InChIKey of 7-(3,4-dichlorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The InChIKey is FEXFJCPURPGDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2N3OS/c14-9-2-1-7(5-10(9)15)11-8(6-16)12(19)18-3-4-20-13(18)17-11/h1-2,5H,3-4H2.
What are the key properties of 7-(3,4-dichlorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
7-(3,4-dichlorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile has a molecular weight of 324.19 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dichlorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 895073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).