2-(1-adamantyl)-3-(4-methylpyrimidin-2-yl)-1,3-thiazolidin-4-one

C18H23N3OS — CID 25198661

IUPAC2-(1-adamantyl)-3-(4-methylpyrimidin-2-yl)-1,3-thiazolidin-4-one
SMILESCc1ccnc(N2C(=O)CSC2C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C18H23N3OS/c1-11-2-3-19-17(20-11)21-15(22)10-23-16(21)18-7-12-4-13(8-18)6-14(5-12)9-18/h2-3,12-14,16H,4-10H2,1H3
InChIKeyKRJSVFOMXSKKGC-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.41
Rot. Bonds2

About 2-(1-adamantyl)-3-(4-methylpyrimidin-2-yl)-1,3-thiazolidin-4-one

2-(1-adamantyl)-3-(4-methylpyrimidin-2-yl)-1,3-thiazolidin-4-one (PubChem CID 25198661) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 2-(1-adamantyl)-3-(4-methylpyrimidin-2-yl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(1-adamantyl)-3-(4-methylpyrimidin-2-yl)-1,3-thiazolidin-4-one
PubChem CID25198661
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name2-(1-adamantyl)-3-(4-methylpyrimidin-2-yl)-1,3-thiazolidin-4-one
SMILESCc1ccnc(N2C(=O)CSC2C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C18H23N3OS/c1-11-2-3-19-17(20-11)21-15(22)10-23-16(21)18-7-12-4-13(8-18)6-14(5-12)9-18/h2-3,12-14,16H,4-10H2,1H3
InChIKeyKRJSVFOMXSKKGC-UHFFFAOYSA-N
XLogP3.41
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-3-(4-methylpyrimidin-2-yl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-(1-adamantyl)-3-(4-methylpyrimidin-2-yl)-1,3-thiazolidin-4-one (CID 25198661) is 2-(1-adamantyl)-3-(4-methylpyrimidin-2-yl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(1-adamantyl)-3-(4-methylpyrimidin-2-yl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(1-adamantyl)-3-(4-methylpyrimidin-2-yl)-1,3-thiazolidin-4-one is Cc1ccnc(N2C(=O)CSC2C23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of 2-(1-adamantyl)-3-(4-methylpyrimidin-2-yl)-1,3-thiazolidin-4-one?
The InChIKey is KRJSVFOMXSKKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-11-2-3-19-17(20-11)21-15(22)10-23-16(21)18-7-12-4-13(8-18)6-14(5-12)9-18/h2-3,12-14,16H,4-10H2,1H3.
What are the key properties of 2-(1-adamantyl)-3-(4-methylpyrimidin-2-yl)-1,3-thiazolidin-4-one?
2-(1-adamantyl)-3-(4-methylpyrimidin-2-yl)-1,3-thiazolidin-4-one has a molecular weight of 329.47 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-3-(4-methylpyrimidin-2-yl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 25198661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).