2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide

C17H15ClN6O4S — CID 30301241

IUPAC2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc2nc(NC(=O)Cn3c(Cl)nc4c3c(=O)n(C)c(=O)n4C)sc2c1
InChIInChI=1S/C17H15ClN6O4S/c1-22-13-12(14(26)23(2)17(22)27)24(15(18)21-13)7-11(25)20-16-19-9-5-4-8(28-3)6-10(9)29-16/h4-6H,7H2,1-3H3,(H,19,20,25)
InChIKeyURTMNIQZPHEZCD-UHFFFAOYSA-N
MW434.87 g/mol
LogP1.34
Rot. Bonds4

About 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide

2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 30301241) has the molecular formula C17H15ClN6O4S and a molecular weight of 434.87 g/mol. Its IUPAC name is 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
PubChem CID30301241
Molecular FormulaC17H15ClN6O4S
Molecular Weight434.87 g/mol
Exact Mass434.06
IUPAC Name2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc2nc(NC(=O)Cn3c(Cl)nc4c3c(=O)n(C)c(=O)n4C)sc2c1
InChIInChI=1S/C17H15ClN6O4S/c1-22-13-12(14(26)23(2)17(22)27)24(15(18)21-13)7-11(25)20-16-19-9-5-4-8(28-3)6-10(9)29-16/h4-6H,7H2,1-3H3,(H,19,20,25)
InChIKeyURTMNIQZPHEZCD-UHFFFAOYSA-N
XLogP1.34
TPSA113.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.87
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 3186603
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 8018124
3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-imino-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 143919649
N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 24631901
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 4249852
2-[amino-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 143969668
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 35993490
N-(6-chloro-5-methoxy-1,3-benzothiazol-2-yl)-2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)acetamide
CID 87424083
2-(4-chlorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 708592
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 4090994
2-(3,4-dichlorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2596997

Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide (CID 30301241) is 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide is COc1ccc2nc(NC(=O)Cn3c(Cl)nc4c3c(=O)n(C)c(=O)n4C)sc2c1.
What is the InChIKey of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is URTMNIQZPHEZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O4S/c1-22-13-12(14(26)23(2)17(22)27)24(15(18)21-13)7-11(25)20-16-19-9-5-4-8(28-3)6-10(9)29-16/h4-6H,7H2,1-3H3,(H,19,20,25).
What are the key properties of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 434.87 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 30301241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).