1-adamantyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate

C27H28FNO3S — CID 130385606

IUPAC1-adamantyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
SMILESCc1cc(C(=O)OC23CC4CC(CC(C4)C2)C3)ccc1N1C(=O)CSC1c1ccc(F)cc1
InChIInChI=1S/C27H28FNO3S/c1-16-8-21(26(31)32-27-12-17-9-18(13-27)11-19(10-17)14-27)4-7-23(16)29-24(30)15-33-25(29)20-2-5-22(28)6-3-20/h2-8,17-19,25H,9-15H2,1H3
InChIKeyDBGOQNBMANLCPU-UHFFFAOYSA-N
MW465.59 g/mol
LogP6.04
Rot. Bonds4

About 1-adamantyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate

1-adamantyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate (PubChem CID 130385606) has the molecular formula C27H28FNO3S and a molecular weight of 465.59 g/mol. Its IUPAC name is 1-adamantyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate.

Molecular Properties

Compound Name1-adamantyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
PubChem CID130385606
Molecular FormulaC27H28FNO3S
Molecular Weight465.59 g/mol
Exact Mass465.18
IUPAC Name1-adamantyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
SMILESCc1cc(C(=O)OC23CC4CC(CC(C4)C2)C3)ccc1N1C(=O)CSC1c1ccc(F)cc1
InChIInChI=1S/C27H28FNO3S/c1-16-8-21(26(31)32-27-12-17-9-18(13-27)11-19(10-17)14-27)4-7-23(16)29-24(30)15-33-25(29)20-2-5-22(28)6-3-20/h2-8,17-19,25H,9-15H2,1H3
InChIKeyDBGOQNBMANLCPU-UHFFFAOYSA-N
XLogP6.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate?
The IUPAC name of 1-adamantyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate (CID 130385606) is 1-adamantyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate.
What is the SMILES notation for 1-adamantyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate?
The canonical SMILES for 1-adamantyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate is Cc1cc(C(=O)OC23CC4CC(CC(C4)C2)C3)ccc1N1C(=O)CSC1c1ccc(F)cc1.
What is the InChIKey of 1-adamantyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate?
The InChIKey is DBGOQNBMANLCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO3S/c1-16-8-21(26(31)32-27-12-17-9-18(13-27)11-19(10-17)14-27)4-7-23(16)29-24(30)15-33-25(29)20-2-5-22(28)6-3-20/h2-8,17-19,25H,9-15H2,1H3.
What are the key properties of 1-adamantyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate?
1-adamantyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate has a molecular weight of 465.59 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate is sourced from PubChem (CID 130385606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).