2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide

C19H20N6O4S — CID 43938437

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
SMILESCOCCn1/c(=N/C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)sc2ccccc21
InChIInChI=1S/C19H20N6O4S/c1-22-16-15(17(27)23(2)19(22)28)24(11-20-16)10-14(26)21-18-25(8-9-29-3)12-6-4-5-7-13(12)30-18/h4-7,11H,8-10H2,1-3H3/b21-18-
InChIKeyFSQSTIVVSHWWTR-UZYVYHOESA-N
MW428.47 g/mol
LogP0.22
Rot. Bonds5

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide (PubChem CID 43938437) has the molecular formula C19H20N6O4S and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
PubChem CID43938437
Molecular FormulaC19H20N6O4S
Molecular Weight428.47 g/mol
Exact Mass428.13
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
SMILESCOCCn1/c(=N/C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)sc2ccccc21
InChIInChI=1S/C19H20N6O4S/c1-22-16-15(17(27)23(2)19(22)28)24(11-20-16)10-14(26)21-18-25(8-9-29-3)12-6-4-5-7-13(12)30-18/h4-7,11H,8-10H2,1-3H3/b21-18-
InChIKeyFSQSTIVVSHWWTR-UZYVYHOESA-N
XLogP0.22
TPSA105.41 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 43938464
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43943232
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43945790
methyl 2-[6-butyl-2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43941372
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43945925
ethyl 2-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 43979662
1,3-dimethyl-7-[(2-oxo-1,3-benzothiazol-3-yl)methyl]purine-2,6-dione
CID 46238282
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43980450
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide
CID 43978618
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pentanamide
CID 3606864
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfanylphenyl)acetamide
CID 42525068
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-methylimidazole-2-carboxamide
CID 43938449

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide (CID 43938437) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide is COCCn1/c(=N/C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)sc2ccccc21.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide?
The InChIKey is FSQSTIVVSHWWTR-UZYVYHOESA-N. The full InChI is InChI=1S/C19H20N6O4S/c1-22-16-15(17(27)23(2)19(22)28)24(11-20-16)10-14(26)21-18-25(8-9-29-3)12-6-4-5-7-13(12)30-18/h4-7,11H,8-10H2,1-3H3/b21-18-.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide has a molecular weight of 428.47 g/mol, XLogP of 0.22, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide is sourced from PubChem (CID 43938437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).