2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide

C21H22N6O3S — CID 43980450

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC=CCn1/c(=N/C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)sc2cc(C)c(C)cc21
InChIInChI=1S/C21H22N6O3S/c1-6-7-27-14-8-12(2)13(3)9-15(14)31-20(27)23-16(28)10-26-11-22-18-17(26)19(29)25(5)21(30)24(18)4/h6,8-9,11H,1,7,10H2,2-5H3/b23-20-
InChIKeyNYWSRJHEJWNRMM-ATJXCDBQSA-N
MW438.51 g/mol
LogP1.38
Rot. Bonds4

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 43980450) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID43980450
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC=CCn1/c(=N/C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)sc2cc(C)c(C)cc21
InChIInChI=1S/C21H22N6O3S/c1-6-7-27-14-8-12(2)13(3)9-15(14)31-20(27)23-16(28)10-26-11-22-18-17(26)19(29)25(5)21(30)24(18)4/h6,8-9,11H,1,7,10H2,2-5H3/b23-20-
InChIKeyNYWSRJHEJWNRMM-ATJXCDBQSA-N
XLogP1.38
TPSA96.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43943232
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
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-[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-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43945925
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-(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-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4684428
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 43980442
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenoxy)acetamide
CID 43980311
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenoxy)acetamide
CID 43980291

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 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) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide is C=CCn1/c(=N/C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)sc2cc(C)c(C)cc21.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is NYWSRJHEJWNRMM-ATJXCDBQSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-6-7-27-14-8-12(2)13(3)9-15(14)31-20(27)23-16(28)10-26-11-22-18-17(26)19(29)25(5)21(30)24(18)4/h6,8-9,11H,1,7,10H2,2-5H3/b23-20-.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 438.51 g/mol, XLogP of 1.38, 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-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 43980450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).