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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Related Compounds

N-{6-[2-(Methylsulfanyl)pyrimidin-4-Yl]-1,3-Benzothiazol-2-Yl}acetamide
CID 25183031
8-Thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 25190908
N-[6-(Pyridin-3-Yl)-1,3-Benzothiazol-2-Yl]acetamide
CID 44481151
4-(1,3-Benzothiazol-2-ylsulfanyl)thieno[2,3-d]pyrimidine
CID 2486717
2-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-1,3-benzothiazole
CID 60165418
4-(1,3-Benzothiazol-6-yl)pyridine-2,6-diamine
CID 166636171
2-(Benzothiazol-2-ylmethylthio)-4-methylpyrimidine
CID 2379682
2-(Benzo[d]thiazol-2-yl)-2-(2-(methylamino)pyrimidin-4-yl)acetonitrile
CID 9814292
N8-Phenyl-4,5-dihydro-thiazolo[4,5-h]quinazoline-2,8-diamine
CID 11266412
(2-Methyl-thiazolo[4,5-h]quinazolin-8-yl)-phenyl-amine
CID 11346863
N-(6-(2-(3-Methoxypropoxy)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182024
N-(6-(2-benzylpyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182146

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).