5-(2-chloropyrimidin-4-yl)-1,3-benzothiazole

C11H6ClN3S — CID 169085626

IUPAC5-(2-chloropyrimidin-4-yl)-1,3-benzothiazole
SMILESClc1nccc(-c2ccc3scnc3c2)n1
InChIInChI=1S/C11H6ClN3S/c12-11-13-4-3-8(15-11)7-1-2-10-9(5-7)14-6-16-10/h1-6H
InChIKeySOPLBWZNMXOICO-UHFFFAOYSA-N
MW247.71 g/mol
LogP3.41
Rot. Bonds1

About 5-(2-chloropyrimidin-4-yl)-1,3-benzothiazole

5-(2-chloropyrimidin-4-yl)-1,3-benzothiazole (PubChem CID 169085626) has the molecular formula C11H6ClN3S and a molecular weight of 247.71 g/mol. Its IUPAC name is 5-(2-chloropyrimidin-4-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name5-(2-chloropyrimidin-4-yl)-1,3-benzothiazole
PubChem CID169085626
Molecular FormulaC11H6ClN3S
Molecular Weight247.71 g/mol
Exact Mass247.00
IUPAC Name5-(2-chloropyrimidin-4-yl)-1,3-benzothiazole
SMILESClc1nccc(-c2ccc3scnc3c2)n1
InChIInChI=1S/C11H6ClN3S/c12-11-13-4-3-8(15-11)7-1-2-10-9(5-7)14-6-16-10/h1-6H
InChIKeySOPLBWZNMXOICO-UHFFFAOYSA-N
XLogP3.41
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.71
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(2-chloropyrimidin-4-yl)-1,3-benzothiazole with MolForge

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

Launch Full Analysis

Related Compounds

6-(2-chloropyrimidin-4-yl)-1,3-benzothiazole
CID 134228541
5-(5-fluoro-2-pyridinyl)-1,3-benzothiazole
CID 59282943
5-(2-chlorophenyl)-1,3-benzothiazole
CID 178074687
6-(2-chloropyrimidin-4-yl)-1H-benzimidazole
CID 116904383
2-chloro-4-naphthalen-2-ylpyrimidine;ethane
CID 90837684
2-chloro-4-[3-phenyl-5-(4-phenylphenyl)phenyl]pyrimidine
CID 118029072
4-(2-chloropyrimidin-4-yl)-2-methylbenzenethiol
CID 174529253
6-(2-chloropyrimidin-4-yl)-2-methyl-1,3-benzoxazole
CID 116904381
2-chloro-4-(3-methylphenyl)pyrimidine
CID 24901884
azane;5-methyl-1,3-benzothiazole
CID 174920703
2-[3-(2-chloropyrimidin-4-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 156767945
5-(5,5-dimethyl-3,4-dihydro-2H-pyridin-6-yl)-1,3-benzothiazole
CID 58983110

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloropyrimidin-4-yl)-1,3-benzothiazole?
The IUPAC name of 5-(2-chloropyrimidin-4-yl)-1,3-benzothiazole (CID 169085626) is 5-(2-chloropyrimidin-4-yl)-1,3-benzothiazole.
What is the SMILES notation for 5-(2-chloropyrimidin-4-yl)-1,3-benzothiazole?
The canonical SMILES for 5-(2-chloropyrimidin-4-yl)-1,3-benzothiazole is Clc1nccc(-c2ccc3scnc3c2)n1.
What is the InChIKey of 5-(2-chloropyrimidin-4-yl)-1,3-benzothiazole?
The InChIKey is SOPLBWZNMXOICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClN3S/c12-11-13-4-3-8(15-11)7-1-2-10-9(5-7)14-6-16-10/h1-6H.
What are the key properties of 5-(2-chloropyrimidin-4-yl)-1,3-benzothiazole?
5-(2-chloropyrimidin-4-yl)-1,3-benzothiazole has a molecular weight of 247.71 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloropyrimidin-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 169085626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).