8-(6-phenylimidazo[2,1-b][1,3]thiazole-5-carbonyl)oxyoctyl 6-phenylimidazo[2,1-b][1,3]thiazole-5-carboxylate

C32H30N4O4S2 — CID 11592429

IUPAC8-(6-phenylimidazo[2,1-b][1,3]thiazole-5-carbonyl)oxyoctyl 6-phenylimidazo[2,1-b][1,3]thiazole-5-carboxylate
SMILESO=C(OCCCCCCCCOC(=O)c1c(-c2ccccc2)nc2sccn12)c1c(-c2ccccc2)nc2sccn12
InChIInChI=1S/C32H30N4O4S2/c37-29(27-25(23-13-7-5-8-14-23)33-31-35(27)17-21-41-31)39-19-11-3-1-2-4-12-20-40-30(38)28-26(24-15-9-6-10-16-24)34-32-36(28)18-22-42-32/h5-10,13-18,21-22H,1-4,11-12,19-20H2
InChIKeyPOWMIFGWAYAWBZ-UHFFFAOYSA-N
MW598.75 g/mol
LogP7.79
Rot. Bonds13

About 8-(6-phenylimidazo[2,1-b][1,3]thiazole-5-carbonyl)oxyoctyl 6-phenylimidazo[2,1-b][1,3]thiazole-5-carboxylate

8-(6-phenylimidazo[2,1-b][1,3]thiazole-5-carbonyl)oxyoctyl 6-phenylimidazo[2,1-b][1,3]thiazole-5-carboxylate (PubChem CID 11592429) has the molecular formula C32H30N4O4S2 and a molecular weight of 598.75 g/mol. Its IUPAC name is 8-(6-phenylimidazo[2,1-b][1,3]thiazole-5-carbonyl)oxyoctyl 6-phenylimidazo[2,1-b][1,3]thiazole-5-carboxylate.

Molecular Properties

Compound Name8-(6-phenylimidazo[2,1-b][1,3]thiazole-5-carbonyl)oxyoctyl 6-phenylimidazo[2,1-b][1,3]thiazole-5-carboxylate
PubChem CID11592429
Molecular FormulaC32H30N4O4S2
Molecular Weight598.75 g/mol
Exact Mass598.17
IUPAC Name8-(6-phenylimidazo[2,1-b][1,3]thiazole-5-carbonyl)oxyoctyl 6-phenylimidazo[2,1-b][1,3]thiazole-5-carboxylate
SMILESO=C(OCCCCCCCCOC(=O)c1c(-c2ccccc2)nc2sccn12)c1c(-c2ccccc2)nc2sccn12
InChIInChI=1S/C32H30N4O4S2/c37-29(27-25(23-13-7-5-8-14-23)33-31-35(27)17-21-41-31)39-19-11-3-1-2-4-12-20-40-30(38)28-26(24-15-9-6-10-16-24)34-32-36(28)18-22-42-32/h5-10,13-18,21-22H,1-4,11-12,19-20H2
InChIKeyPOWMIFGWAYAWBZ-UHFFFAOYSA-N
XLogP7.79
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.75
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-phenylimidazo[2,1-b][1,3]thiazole-5-carboxylate
CID 10802132
6-phenyl-N-phenylmethoxyimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 155280683
6-phenyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 142505368
ethyl 3-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate
CID 169481294
ethane;5-methyl-6-phenylimidazo[2,1-b][1,3]thiazole
CID 144628970
dimethyl 2,6-dimethyl-4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10717169
(Z)-2-[amino-[(3,4-dimethoxyphenyl)methyl]amino]-1-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)ethenamine
CID 155264329
6-phenoxyimidazo[2,1-b][1,3]thiazole-5-carboxylic acid
CID 43475881
trimethyl-[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]azanium
CID 4880467
[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methylideneamino] 3,4-dichlorobenzoate
CID 1473296
N-methyl-N-[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]butan-1-amine
CID 3916899
2-[(E)-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methylideneamino]guanidine
CID 5468547

Frequently Asked Questions

What is the IUPAC name of 8-(6-phenylimidazo[2,1-b][1,3]thiazole-5-carbonyl)oxyoctyl 6-phenylimidazo[2,1-b][1,3]thiazole-5-carboxylate?
The IUPAC name of 8-(6-phenylimidazo[2,1-b][1,3]thiazole-5-carbonyl)oxyoctyl 6-phenylimidazo[2,1-b][1,3]thiazole-5-carboxylate (CID 11592429) is 8-(6-phenylimidazo[2,1-b][1,3]thiazole-5-carbonyl)oxyoctyl 6-phenylimidazo[2,1-b][1,3]thiazole-5-carboxylate.
What is the SMILES notation for 8-(6-phenylimidazo[2,1-b][1,3]thiazole-5-carbonyl)oxyoctyl 6-phenylimidazo[2,1-b][1,3]thiazole-5-carboxylate?
The canonical SMILES for 8-(6-phenylimidazo[2,1-b][1,3]thiazole-5-carbonyl)oxyoctyl 6-phenylimidazo[2,1-b][1,3]thiazole-5-carboxylate is O=C(OCCCCCCCCOC(=O)c1c(-c2ccccc2)nc2sccn12)c1c(-c2ccccc2)nc2sccn12.
What is the InChIKey of 8-(6-phenylimidazo[2,1-b][1,3]thiazole-5-carbonyl)oxyoctyl 6-phenylimidazo[2,1-b][1,3]thiazole-5-carboxylate?
The InChIKey is POWMIFGWAYAWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O4S2/c37-29(27-25(23-13-7-5-8-14-23)33-31-35(27)17-21-41-31)39-19-11-3-1-2-4-12-20-40-30(38)28-26(24-15-9-6-10-16-24)34-32-36(28)18-22-42-32/h5-10,13-18,21-22H,1-4,11-12,19-20H2.
What are the key properties of 8-(6-phenylimidazo[2,1-b][1,3]thiazole-5-carbonyl)oxyoctyl 6-phenylimidazo[2,1-b][1,3]thiazole-5-carboxylate?
8-(6-phenylimidazo[2,1-b][1,3]thiazole-5-carbonyl)oxyoctyl 6-phenylimidazo[2,1-b][1,3]thiazole-5-carboxylate has a molecular weight of 598.75 g/mol, XLogP of 7.79, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-phenylimidazo[2,1-b][1,3]thiazole-5-carbonyl)oxyoctyl 6-phenylimidazo[2,1-b][1,3]thiazole-5-carboxylate is sourced from PubChem (CID 11592429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).