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

C20H18N6O4S — CID 43945790

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC#CCn1/c(=N/C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)sc2cc(OC)ccc21
InChIInChI=1S/C20H18N6O4S/c1-5-8-26-13-7-6-12(30-4)9-14(13)31-19(26)22-15(27)10-25-11-21-17-16(25)18(28)24(3)20(29)23(17)2/h1,6-7,9,11H,8,10H2,2-4H3/b22-19-
InChIKeyOZFNWRKSBZZAIT-QOCHGBHMSA-N
MW438.47 g/mol
LogP0.22
Rot. Bonds4

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

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 43945790) has the molecular formula C20H18N6O4S and a molecular weight of 438.47 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID43945790
Molecular FormulaC20H18N6O4S
Molecular Weight438.47 g/mol
Exact Mass438.11
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC#CCn1/c(=N/C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)sc2cc(OC)ccc21
InChIInChI=1S/C20H18N6O4S/c1-5-8-26-13-7-6-12(30-4)9-14(13)31-19(26)22-15(27)10-25-11-21-17-16(25)18(28)24(3)20(29)23(17)2/h1,6-7,9,11H,8,10H2,2-4H3/b22-19-
InChIKeyOZFNWRKSBZZAIT-QOCHGBHMSA-N
XLogP0.22
TPSA105.41 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-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-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide (CID 43945790) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-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-methoxy-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-methoxy-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(OC)ccc21.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is OZFNWRKSBZZAIT-QOCHGBHMSA-N. The full InChI is InChI=1S/C20H18N6O4S/c1-5-8-26-13-7-6-12(30-4)9-14(13)31-19(26)22-15(27)10-25-11-21-17-16(25)18(28)24(3)20(29)23(17)2/h1,6-7,9,11H,8,10H2,2-4H3/b22-19-.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 438.47 g/mol, XLogP of 0.22, 4 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-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 43945790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).