(2R)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)sulfanylcycloheptan-1-one

C18H18N2OS2 — CID 7041271

IUPAC(2R)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)sulfanylcycloheptan-1-one
SMILESO=C1CCCCC[C@H]1Sc1c(-c2ccccc2)nc2sccn12
InChIInChI=1S/C18H18N2OS2/c21-14-9-5-2-6-10-15(14)23-17-16(13-7-3-1-4-8-13)19-18-20(17)11-12-22-18/h1,3-4,7-8,11-12,15H,2,5-6,9-10H2/t15-/m1/s1
InChIKeyAFAAPGGPMSDDRT-OAHLLOKOSA-N
MW342.49 g/mol
LogP5.06
Rot. Bonds3

About (2R)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)sulfanylcycloheptan-1-one

(2R)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)sulfanylcycloheptan-1-one (PubChem CID 7041271) has the molecular formula C18H18N2OS2 and a molecular weight of 342.49 g/mol. Its IUPAC name is (2R)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)sulfanylcycloheptan-1-one.

Molecular Properties

Compound Name(2R)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)sulfanylcycloheptan-1-one
PubChem CID7041271
Molecular FormulaC18H18N2OS2
Molecular Weight342.49 g/mol
Exact Mass342.09
IUPAC Name(2R)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)sulfanylcycloheptan-1-one
SMILESO=C1CCCCC[C@H]1Sc1c(-c2ccccc2)nc2sccn12
InChIInChI=1S/C18H18N2OS2/c21-14-9-5-2-6-10-15(14)23-17-16(13-7-3-1-4-8-13)19-18-20(17)11-12-22-18/h1,3-4,7-8,11-12,15H,2,5-6,9-10H2/t15-/m1/s1
InChIKeyAFAAPGGPMSDDRT-OAHLLOKOSA-N
XLogP5.06
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.49
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)sulfanylcycloheptan-1-one?
The IUPAC name of (2R)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)sulfanylcycloheptan-1-one (CID 7041271) is (2R)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)sulfanylcycloheptan-1-one.
What is the SMILES notation for (2R)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)sulfanylcycloheptan-1-one?
The canonical SMILES for (2R)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)sulfanylcycloheptan-1-one is O=C1CCCCC[C@H]1Sc1c(-c2ccccc2)nc2sccn12.
What is the InChIKey of (2R)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)sulfanylcycloheptan-1-one?
The InChIKey is AFAAPGGPMSDDRT-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H18N2OS2/c21-14-9-5-2-6-10-15(14)23-17-16(13-7-3-1-4-8-13)19-18-20(17)11-12-22-18/h1,3-4,7-8,11-12,15H,2,5-6,9-10H2/t15-/m1/s1.
What are the key properties of (2R)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)sulfanylcycloheptan-1-one?
(2R)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)sulfanylcycloheptan-1-one has a molecular weight of 342.49 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)sulfanylcycloheptan-1-one is sourced from PubChem (CID 7041271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).