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

C20H20N6O3S — CID 43943232

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methyl-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)ccc21
InChIInChI=1S/C20H20N6O3S/c1-5-8-26-13-7-6-12(2)9-14(13)30-19(26)22-15(27)10-25-11-21-17-16(25)18(28)24(4)20(29)23(17)3/h5-7,9,11H,1,8,10H2,2-4H3/b22-19-
InChIKeyVYGFPAQZNXFPMZ-QOCHGBHMSA-N
MW424.49 g/mol
LogP1.07
Rot. Bonds4

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

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 43943232) has the molecular formula C20H20N6O3S and a molecular weight of 424.49 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID43943232
Molecular FormulaC20H20N6O3S
Molecular Weight424.49 g/mol
Exact Mass424.13
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methyl-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)ccc21
InChIInChI=1S/C20H20N6O3S/c1-5-8-26-13-7-6-12(2)9-14(13)30-19(26)22-15(27)10-25-11-21-17-16(25)18(28)24(4)20(29)23(17)3/h5-7,9,11H,1,8,10H2,2-4H3/b22-19-
InChIKeyVYGFPAQZNXFPMZ-QOCHGBHMSA-N
XLogP1.07
TPSA96.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43945925
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-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43945790
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 43938437
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-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide
CID 43978618
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-cyclopentyl-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43942546
[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-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)acetamide
CID 43944854
N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetamide
CID 43942566

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide (CID 43943232) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methyl-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-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methyl-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)ccc21.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is VYGFPAQZNXFPMZ-QOCHGBHMSA-N. The full InChI is InChI=1S/C20H20N6O3S/c1-5-8-26-13-7-6-12(2)9-14(13)30-19(26)22-15(27)10-25-11-21-17-16(25)18(28)24(4)20(29)23(17)3/h5-7,9,11H,1,8,10H2,2-4H3/b22-19-.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 424.49 g/mol, XLogP of 1.07, 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-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 43943232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).