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

C11H6ClN3S2 — CID 60726972

IUPAC2-(6-chloropyrimidin-4-yl)sulfanyl-1,3-benzothiazole
SMILESClc1cc(Sc2nc3ccccc3s2)ncn1
InChIInChI=1S/C11H6ClN3S2/c12-9-5-10(14-6-13-9)17-11-15-7-3-1-2-4-8(7)16-11/h1-6H
InChIKeySCADWVOCMTVDRO-UHFFFAOYSA-N
MW279.78 g/mol
LogP3.89
Rot. Bonds2

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

2-(6-chloropyrimidin-4-yl)sulfanyl-1,3-benzothiazole (PubChem CID 60726972) has the molecular formula C11H6ClN3S2 and a molecular weight of 279.78 g/mol. Its IUPAC name is 2-(6-chloropyrimidin-4-yl)sulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-(6-chloropyrimidin-4-yl)sulfanyl-1,3-benzothiazole
PubChem CID60726972
Molecular FormulaC11H6ClN3S2
Molecular Weight279.78 g/mol
Exact Mass278.97
IUPAC Name2-(6-chloropyrimidin-4-yl)sulfanyl-1,3-benzothiazole
SMILESClc1cc(Sc2nc3ccccc3s2)ncn1
InChIInChI=1S/C11H6ClN3S2/c12-9-5-10(14-6-13-9)17-11-15-7-3-1-2-4-8(7)16-11/h1-6H
InChIKeySCADWVOCMTVDRO-UHFFFAOYSA-N
XLogP3.89
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.78
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-methylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole
CID 78843311
2-(2-methylsulfanylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole
CID 11837199
2-(1,3-benzothiazol-2-ylsulfanyl)-6-chloropyridine-4-carbonitrile
CID 83077510
2-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole
CID 83156623
6-(1,3-benzothiazol-2-ylsulfanyl)-5-chloropyrimidin-4-amine
CID 114049977
2-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole
CID 114870822
4-chloro-6-naphthalen-2-ylsulfanylpyrimidine
CID 61277554
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole
CID 21234014
4-(1,3-benzothiazol-2-ylsulfanyl)pyrimidin-2-amine
CID 80886924
4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dichloroaniline
CID 106891279
2-(5-iodopyrimidin-2-yl)sulfanyl-1,3-benzothiazole
CID 115620498
4-(1,3-benzothiazol-2-ylsulfanyl)-1,3-thiazol-2-amine
CID 90885082

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloropyrimidin-4-yl)sulfanyl-1,3-benzothiazole?
The IUPAC name of 2-(6-chloropyrimidin-4-yl)sulfanyl-1,3-benzothiazole (CID 60726972) is 2-(6-chloropyrimidin-4-yl)sulfanyl-1,3-benzothiazole.
What is the SMILES notation for 2-(6-chloropyrimidin-4-yl)sulfanyl-1,3-benzothiazole?
The canonical SMILES for 2-(6-chloropyrimidin-4-yl)sulfanyl-1,3-benzothiazole is Clc1cc(Sc2nc3ccccc3s2)ncn1.
What is the InChIKey of 2-(6-chloropyrimidin-4-yl)sulfanyl-1,3-benzothiazole?
The InChIKey is SCADWVOCMTVDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClN3S2/c12-9-5-10(14-6-13-9)17-11-15-7-3-1-2-4-8(7)16-11/h1-6H.
What are the key properties of 2-(6-chloropyrimidin-4-yl)sulfanyl-1,3-benzothiazole?
2-(6-chloropyrimidin-4-yl)sulfanyl-1,3-benzothiazole has a molecular weight of 279.78 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloropyrimidin-4-yl)sulfanyl-1,3-benzothiazole is sourced from PubChem (CID 60726972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).