2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide

C21H20N6O3S — CID 43945925

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC#CCn1/c(=N/C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)sc2cc(CC)ccc21
InChIInChI=1S/C21H20N6O3S/c1-5-9-27-14-8-7-13(6-2)10-15(14)31-20(27)23-16(28)11-26-12-22-18-17(26)19(29)25(4)21(30)24(18)3/h1,7-8,10,12H,6,9,11H2,2-4H3/b23-20-
InChIKeyJRIPWEHMDKEAJR-ATJXCDBQSA-N
MW436.50 g/mol
LogP0.77
Rot. Bonds4

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 43945925) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID43945925
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC#CCn1/c(=N/C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)sc2cc(CC)ccc21
InChIInChI=1S/C21H20N6O3S/c1-5-9-27-14-8-7-13(6-2)10-15(14)31-20(27)23-16(28)11-26-12-22-18-17(26)19(29)25(4)21(30)24(18)3/h1,7-8,10,12H,6,9,11H2,2-4H3/b23-20-
InChIKeyJRIPWEHMDKEAJR-ATJXCDBQSA-N
XLogP0.77
TPSA96.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43945790
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43943232
methyl 2-[6-butyl-2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43941372
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-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 43938437
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
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
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
N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 43945932
N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide
CID 40997025
N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40996450
5-bromo-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
CID 43945517

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide (CID 43945925) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide is C#CCn1/c(=N/C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)sc2cc(CC)ccc21.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is JRIPWEHMDKEAJR-ATJXCDBQSA-N. The full InChI is InChI=1S/C21H20N6O3S/c1-5-9-27-14-8-7-13(6-2)10-15(14)31-20(27)23-16(28)11-26-12-22-18-17(26)19(29)25(4)21(30)24(18)3/h1,7-8,10,12H,6,9,11H2,2-4H3/b23-20-.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 436.50 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 43945925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).