(1-cyanoindolizin-2-yl)methyl (E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate

C20H16N4O2S — CID 75402462

IUPAC(1-cyanoindolizin-2-yl)methyl (E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate
SMILESCc1cn2c(/C=C/C(=O)OCc3cn4ccccc4c3C#N)c(C)nc2s1
InChIInChI=1S/C20H16N4O2S/c1-13-10-24-17(14(2)22-20(24)27-13)6-7-19(25)26-12-15-11-23-8-4-3-5-18(23)16(15)9-21/h3-8,10-11H,12H2,1-2H3/b7-6+
InChIKeyNPPDNHSEDWRPKX-VOTSOKGWSA-N
MW376.44 g/mol
LogP3.89
Rot. Bonds4

About (1-cyanoindolizin-2-yl)methyl (E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate

(1-cyanoindolizin-2-yl)methyl (E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate (PubChem CID 75402462) has the molecular formula C20H16N4O2S and a molecular weight of 376.44 g/mol. Its IUPAC name is (1-cyanoindolizin-2-yl)methyl (E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name(1-cyanoindolizin-2-yl)methyl (E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate
PubChem CID75402462
Molecular FormulaC20H16N4O2S
Molecular Weight376.44 g/mol
Exact Mass376.10
IUPAC Name(1-cyanoindolizin-2-yl)methyl (E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate
SMILESCc1cn2c(/C=C/C(=O)OCc3cn4ccccc4c3C#N)c(C)nc2s1
InChIInChI=1S/C20H16N4O2S/c1-13-10-24-17(14(2)22-20(24)27-13)6-7-19(25)26-12-15-11-23-8-4-3-5-18(23)16(15)9-21/h3-8,10-11H,12H2,1-2H3/b7-6+
InChIKeyNPPDNHSEDWRPKX-VOTSOKGWSA-N
XLogP3.89
TPSA71.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-cyanoindolizin-2-yl)methyl (E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate?
The IUPAC name of (1-cyanoindolizin-2-yl)methyl (E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate (CID 75402462) is (1-cyanoindolizin-2-yl)methyl (E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate.
What is the SMILES notation for (1-cyanoindolizin-2-yl)methyl (E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate?
The canonical SMILES for (1-cyanoindolizin-2-yl)methyl (E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate is Cc1cn2c(/C=C/C(=O)OCc3cn4ccccc4c3C#N)c(C)nc2s1.
What is the InChIKey of (1-cyanoindolizin-2-yl)methyl (E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate?
The InChIKey is NPPDNHSEDWRPKX-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H16N4O2S/c1-13-10-24-17(14(2)22-20(24)27-13)6-7-19(25)26-12-15-11-23-8-4-3-5-18(23)16(15)9-21/h3-8,10-11H,12H2,1-2H3/b7-6+.
What are the key properties of (1-cyanoindolizin-2-yl)methyl (E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate?
(1-cyanoindolizin-2-yl)methyl (E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate has a molecular weight of 376.44 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanoindolizin-2-yl)methyl (E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate is sourced from PubChem (CID 75402462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).