1,3-benzothiazol-2-ylmethyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate

C19H19N5O4S — CID 7829319

IUPAC1,3-benzothiazol-2-ylmethyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate
SMILESCn1c(=O)c2c(ncn2CCCC(=O)OCc2nc3ccccc3s2)n(C)c1=O
InChIInChI=1S/C19H19N5O4S/c1-22-17-16(18(26)23(2)19(22)27)24(11-20-17)9-5-8-15(25)28-10-14-21-12-6-3-4-7-13(12)29-14/h3-4,6-7,11H,5,8-10H2,1-2H3
InChIKeyAGKHPKWFJPBYEH-UHFFFAOYSA-N
MW413.46 g/mol
LogP1.57
Rot. Bonds6

About 1,3-benzothiazol-2-ylmethyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate

1,3-benzothiazol-2-ylmethyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate (PubChem CID 7829319) has the molecular formula C19H19N5O4S and a molecular weight of 413.46 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate
PubChem CID7829319
Molecular FormulaC19H19N5O4S
Molecular Weight413.46 g/mol
Exact Mass413.12
IUPAC Name1,3-benzothiazol-2-ylmethyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate
SMILESCn1c(=O)c2c(ncn2CCCC(=O)OCc2nc3ccccc3s2)n(C)c1=O
InChIInChI=1S/C19H19N5O4S/c1-22-17-16(18(26)23(2)19(22)27)24(11-20-17)9-5-8-15(25)28-10-14-21-12-6-3-4-7-13(12)29-14/h3-4,6-7,11H,5,8-10H2,1-2H3
InChIKeyAGKHPKWFJPBYEH-UHFFFAOYSA-N
XLogP1.57
TPSA101.01 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(1,3-benzothiazol-2-yl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylphenyl)butanamide
CID 55333622
(4-chlorophenyl)methyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate
CID 7829349
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethylpurine-2,6-dione
CID 17397685
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 55424286
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylbutanamide
CID 26087298
1,3-benzothiazol-2-ylmethyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 40765621
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
N-(2-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 40723559
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-ethoxyphenyl)butanamide
CID 40511732
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate
CID 8025692
ethyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 55414773
1,3-benzothiazol-2-ylmethyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 30392200

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate (CID 7829319) is 1,3-benzothiazol-2-ylmethyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate is Cn1c(=O)c2c(ncn2CCCC(=O)OCc2nc3ccccc3s2)n(C)c1=O.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate?
The InChIKey is AGKHPKWFJPBYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4S/c1-22-17-16(18(26)23(2)19(22)27)24(11-20-17)9-5-8-15(25)28-10-14-21-12-6-3-4-7-13(12)29-14/h3-4,6-7,11H,5,8-10H2,1-2H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate?
1,3-benzothiazol-2-ylmethyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate has a molecular weight of 413.46 g/mol, XLogP of 1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate is sourced from PubChem (CID 7829319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).