6-(2-chloropyrimidin-4-yl)-1,3-benzothiazole

C11H6ClN3S — CID 134228541

IUPAC6-(2-chloropyrimidin-4-yl)-1,3-benzothiazole
SMILESClc1nccc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C11H6ClN3S/c12-11-13-4-3-8(15-11)7-1-2-9-10(5-7)16-6-14-9/h1-6H
InChIKeyDTQWNCBDMLCSLG-UHFFFAOYSA-N
MW247.71 g/mol
LogP3.41
Rot. Bonds1

About 6-(2-chloropyrimidin-4-yl)-1,3-benzothiazole

6-(2-chloropyrimidin-4-yl)-1,3-benzothiazole (PubChem CID 134228541) has the molecular formula C11H6ClN3S and a molecular weight of 247.71 g/mol. Its IUPAC name is 6-(2-chloropyrimidin-4-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-(2-chloropyrimidin-4-yl)-1,3-benzothiazole
PubChem CID134228541
Molecular FormulaC11H6ClN3S
Molecular Weight247.71 g/mol
Exact Mass247.00
IUPAC Name6-(2-chloropyrimidin-4-yl)-1,3-benzothiazole
SMILESClc1nccc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C11H6ClN3S/c12-11-13-4-3-8(15-11)7-1-2-9-10(5-7)16-6-14-9/h1-6H
InChIKeyDTQWNCBDMLCSLG-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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloropyrimidin-4-yl)-1,3-benzothiazole?
The IUPAC name of 6-(2-chloropyrimidin-4-yl)-1,3-benzothiazole (CID 134228541) is 6-(2-chloropyrimidin-4-yl)-1,3-benzothiazole.
What is the SMILES notation for 6-(2-chloropyrimidin-4-yl)-1,3-benzothiazole?
The canonical SMILES for 6-(2-chloropyrimidin-4-yl)-1,3-benzothiazole is Clc1nccc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 6-(2-chloropyrimidin-4-yl)-1,3-benzothiazole?
The InChIKey is DTQWNCBDMLCSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClN3S/c12-11-13-4-3-8(15-11)7-1-2-9-10(5-7)16-6-14-9/h1-6H.
What are the key properties of 6-(2-chloropyrimidin-4-yl)-1,3-benzothiazole?
6-(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 6-(2-chloropyrimidin-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 134228541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).