1-[2-(2-chlorophenyl)-1,3-thiazolidin-3-yl]-2-(4-methylpyrimidin-2-yl)oxyethanone

C16H16ClN3O2S — CID 121086898

IUPAC1-[2-(2-chlorophenyl)-1,3-thiazolidin-3-yl]-2-(4-methylpyrimidin-2-yl)oxyethanone
SMILESCc1ccnc(OCC(=O)N2CCSC2c2ccccc2Cl)n1
InChIInChI=1S/C16H16ClN3O2S/c1-11-6-7-18-16(19-11)22-10-14(21)20-8-9-23-15(20)12-4-2-3-5-13(12)17/h2-7,15H,8-10H2,1H3
InChIKeyPNRHPALNNGBSIS-UHFFFAOYSA-N
MW349.84 g/mol
LogP3.09
Rot. Bonds4

About 1-[2-(2-chlorophenyl)-1,3-thiazolidin-3-yl]-2-(4-methylpyrimidin-2-yl)oxyethanone

1-[2-(2-chlorophenyl)-1,3-thiazolidin-3-yl]-2-(4-methylpyrimidin-2-yl)oxyethanone (PubChem CID 121086898) has the molecular formula C16H16ClN3O2S and a molecular weight of 349.84 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)-1,3-thiazolidin-3-yl]-2-(4-methylpyrimidin-2-yl)oxyethanone.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)-1,3-thiazolidin-3-yl]-2-(4-methylpyrimidin-2-yl)oxyethanone
PubChem CID121086898
Molecular FormulaC16H16ClN3O2S
Molecular Weight349.84 g/mol
Exact Mass349.07
IUPAC Name1-[2-(2-chlorophenyl)-1,3-thiazolidin-3-yl]-2-(4-methylpyrimidin-2-yl)oxyethanone
SMILESCc1ccnc(OCC(=O)N2CCSC2c2ccccc2Cl)n1
InChIInChI=1S/C16H16ClN3O2S/c1-11-6-7-18-16(19-11)22-10-14(21)20-8-9-23-15(20)12-4-2-3-5-13(12)17/h2-7,15H,8-10H2,1H3
InChIKeyPNRHPALNNGBSIS-UHFFFAOYSA-N
XLogP3.09
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)-1,3-thiazolidin-3-yl]-2-(4-methylpyrimidin-2-yl)oxyethanone?
The IUPAC name of 1-[2-(2-chlorophenyl)-1,3-thiazolidin-3-yl]-2-(4-methylpyrimidin-2-yl)oxyethanone (CID 121086898) is 1-[2-(2-chlorophenyl)-1,3-thiazolidin-3-yl]-2-(4-methylpyrimidin-2-yl)oxyethanone.
What is the SMILES notation for 1-[2-(2-chlorophenyl)-1,3-thiazolidin-3-yl]-2-(4-methylpyrimidin-2-yl)oxyethanone?
The canonical SMILES for 1-[2-(2-chlorophenyl)-1,3-thiazolidin-3-yl]-2-(4-methylpyrimidin-2-yl)oxyethanone is Cc1ccnc(OCC(=O)N2CCSC2c2ccccc2Cl)n1.
What is the InChIKey of 1-[2-(2-chlorophenyl)-1,3-thiazolidin-3-yl]-2-(4-methylpyrimidin-2-yl)oxyethanone?
The InChIKey is PNRHPALNNGBSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2S/c1-11-6-7-18-16(19-11)22-10-14(21)20-8-9-23-15(20)12-4-2-3-5-13(12)17/h2-7,15H,8-10H2,1H3.
What are the key properties of 1-[2-(2-chlorophenyl)-1,3-thiazolidin-3-yl]-2-(4-methylpyrimidin-2-yl)oxyethanone?
1-[2-(2-chlorophenyl)-1,3-thiazolidin-3-yl]-2-(4-methylpyrimidin-2-yl)oxyethanone has a molecular weight of 349.84 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)-1,3-thiazolidin-3-yl]-2-(4-methylpyrimidin-2-yl)oxyethanone is sourced from PubChem (CID 121086898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).