1-adamantyl-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone

C22H29NO3S — CID 42781031

IUPAC1-adamantyl-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
SMILESCOc1ccc(OC)c(C2SCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C22H29NO3S/c1-25-17-3-4-19(26-2)18(10-17)20-23(5-6-27-20)21(24)22-11-14-7-15(12-22)9-16(8-14)13-22/h3-4,10,14-16,20H,5-9,11-13H2,1-2H3
InChIKeyAEIIOMYAJYYCKA-UHFFFAOYSA-N
MW387.55 g/mol
LogP4.49
Rot. Bonds4

About 1-adamantyl-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone

1-adamantyl-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone (PubChem CID 42781031) has the molecular formula C22H29NO3S and a molecular weight of 387.55 g/mol. Its IUPAC name is 1-adamantyl-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
PubChem CID42781031
Molecular FormulaC22H29NO3S
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC Name1-adamantyl-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
SMILESCOc1ccc(OC)c(C2SCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C22H29NO3S/c1-25-17-3-4-19(26-2)18(10-17)20-23(5-6-27-20)21(24)22-11-14-7-15(12-22)9-16(8-14)13-22/h3-4,10,14-16,20H,5-9,11-13H2,1-2H3
InChIKeyAEIIOMYAJYYCKA-UHFFFAOYSA-N
XLogP4.49
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]butan-1-one
CID 7262533
[(2R)-2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(3-methoxyphenyl)methanone
CID 7288628
2-(2,5-dimethoxyphenyl)-N-phenyl-1,3-thiazolidine-3-carboxamide
CID 3309757
[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(4-iodophenyl)methanone
CID 122330377
[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(oxolan-3-yl)methanone
CID 122330289
3-chloro-1-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2,2-dimethylpropan-1-one
CID 3422650
[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(4-ethylphenyl)methanone
CID 3343398
(2R)-N-(2,6-dichlorophenyl)-2-(2,5-dimethoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 7415606
(2R)-2-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-1,3-thiazolidine-3-carboxamide
CID 7347826
1-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 122330320
[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-indolizin-2-ylmethanone
CID 122330326
(2R)-2-(2,5-dimethoxyphenyl)-N-(4-nitrophenyl)-1,3-thiazolidine-3-carboxamide
CID 7283013

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone?
The IUPAC name of 1-adamantyl-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone (CID 42781031) is 1-adamantyl-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone.
What is the SMILES notation for 1-adamantyl-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone?
The canonical SMILES for 1-adamantyl-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone is COc1ccc(OC)c(C2SCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 1-adamantyl-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone?
The InChIKey is AEIIOMYAJYYCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3S/c1-25-17-3-4-19(26-2)18(10-17)20-23(5-6-27-20)21(24)22-11-14-7-15(12-22)9-16(8-14)13-22/h3-4,10,14-16,20H,5-9,11-13H2,1-2H3.
What are the key properties of 1-adamantyl-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone?
1-adamantyl-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone has a molecular weight of 387.55 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone is sourced from PubChem (CID 42781031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).