2-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(4-chlorophenyl)-9-methylpurin-6-one

C21H16ClN5OS — CID 69079049

IUPAC2-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(4-chlorophenyl)-9-methylpurin-6-one
SMILESCn1cnc2c(=O)n(-c3ccc(Cl)cc3)c(CCc3nc4ccccc4s3)nc21
InChIInChI=1S/C21H16ClN5OS/c1-26-12-23-19-20(26)25-17(27(21(19)28)14-8-6-13(22)7-9-14)10-11-18-24-15-4-2-3-5-16(15)29-18/h2-9,12H,10-11H2,1H3
InChIKeyKBRCBSQTVWNULR-UHFFFAOYSA-N
MW421.91 g/mol
LogP4.17
Rot. Bonds4

About 2-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(4-chlorophenyl)-9-methylpurin-6-one

2-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(4-chlorophenyl)-9-methylpurin-6-one (PubChem CID 69079049) has the molecular formula C21H16ClN5OS and a molecular weight of 421.91 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(4-chlorophenyl)-9-methylpurin-6-one.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(4-chlorophenyl)-9-methylpurin-6-one
PubChem CID69079049
Molecular FormulaC21H16ClN5OS
Molecular Weight421.91 g/mol
Exact Mass421.08
IUPAC Name2-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(4-chlorophenyl)-9-methylpurin-6-one
SMILESCn1cnc2c(=O)n(-c3ccc(Cl)cc3)c(CCc3nc4ccccc4s3)nc21
InChIInChI=1S/C21H16ClN5OS/c1-26-12-23-19-20(26)25-17(27(21(19)28)14-8-6-13(22)7-9-14)10-11-18-24-15-4-2-3-5-16(15)29-18/h2-9,12H,10-11H2,1H3
InChIKeyKBRCBSQTVWNULR-UHFFFAOYSA-N
XLogP4.17
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-chlorophenyl)-9-methyl-2-(3-methylbutyl)purin-6-one
CID 69080388
1-(4-chlorophenyl)-9-ethyl-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one
CID 24891515
1-(4-chlorophenyl)-9-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]purin-6-one
CID 11328337
1-(4-chlorophenyl)-2-[(2,3-difluorophenyl)methyl]-9-ethylpurin-6-one
CID 69078134
1-(4-chlorophenyl)-9-(2,2-difluoroethyl)-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one
CID 24891468
2-(4-chlorobutyl)-1,3-benzothiazole
CID 28972434
3-(1,3-benzothiazol-2-ylmethyl)-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685839
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
3-(1,3-benzothiazol-2-ylmethyl)quinazolin-4-one
CID 2362738
2-chloro-1,9-dimethylpurin-6-one
CID 127263212
3-(1,3-benzothiazol-2-yl)-N-[2-(4-chlorophenoxy)ethyl]-N-methylpropanamide
CID 112792748
2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-4,5-dimethyl-1,2,4-triazol-3-one
CID 139801721

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(4-chlorophenyl)-9-methylpurin-6-one?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(4-chlorophenyl)-9-methylpurin-6-one (CID 69079049) is 2-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(4-chlorophenyl)-9-methylpurin-6-one.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(4-chlorophenyl)-9-methylpurin-6-one?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(4-chlorophenyl)-9-methylpurin-6-one is Cn1cnc2c(=O)n(-c3ccc(Cl)cc3)c(CCc3nc4ccccc4s3)nc21.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(4-chlorophenyl)-9-methylpurin-6-one?
The InChIKey is KBRCBSQTVWNULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5OS/c1-26-12-23-19-20(26)25-17(27(21(19)28)14-8-6-13(22)7-9-14)10-11-18-24-15-4-2-3-5-16(15)29-18/h2-9,12H,10-11H2,1H3.
What are the key properties of 2-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(4-chlorophenyl)-9-methylpurin-6-one?
2-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(4-chlorophenyl)-9-methylpurin-6-one has a molecular weight of 421.91 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(4-chlorophenyl)-9-methylpurin-6-one is sourced from PubChem (CID 69079049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).