5-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-2-phenyl-1,3-thiazole-4-sulfonamide

C28H32N2O5S2 — CID 67675005

IUPAC5-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-2-phenyl-1,3-thiazole-4-sulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2sc(-c3ccccc3)nc2S(N)(=O)=O)C(=O)O1
InChIInChI=1S/C28H32N2O5S2/c1-3-16-28(17-15-19-11-7-5-8-12-19)18-22(31)23(27(32)35-28)21(4-2)24-26(37(29,33)34)30-25(36-24)20-13-9-6-10-14-20/h5-14,21,31H,3-4,15-18H2,1-2H3,(H2,29,33,34)
InChIKeyPMGYJPGEFVLSBO-UHFFFAOYSA-N
MW540.71 g/mol
LogP5.88
Rot. Bonds10

About 5-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-2-phenyl-1,3-thiazole-4-sulfonamide

5-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-2-phenyl-1,3-thiazole-4-sulfonamide (PubChem CID 67675005) has the molecular formula C28H32N2O5S2 and a molecular weight of 540.71 g/mol. Its IUPAC name is 5-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-2-phenyl-1,3-thiazole-4-sulfonamide.

Molecular Properties

Compound Name5-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-2-phenyl-1,3-thiazole-4-sulfonamide
PubChem CID67675005
Molecular FormulaC28H32N2O5S2
Molecular Weight540.71 g/mol
Exact Mass540.18
IUPAC Name5-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-2-phenyl-1,3-thiazole-4-sulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2sc(-c3ccccc3)nc2S(N)(=O)=O)C(=O)O1
InChIInChI=1S/C28H32N2O5S2/c1-3-16-28(17-15-19-11-7-5-8-12-19)18-22(31)23(27(32)35-28)21(4-2)24-26(37(29,33)34)30-25(36-24)20-13-9-6-10-14-20/h5-14,21,31H,3-4,15-18H2,1-2H3,(H2,29,33,34)
InChIKeyPMGYJPGEFVLSBO-UHFFFAOYSA-N
XLogP5.88
TPSA119.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-2-phenyl-1,3-thiazole-4-sulfonamide?
The IUPAC name of 5-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-2-phenyl-1,3-thiazole-4-sulfonamide (CID 67675005) is 5-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-2-phenyl-1,3-thiazole-4-sulfonamide.
What is the SMILES notation for 5-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-2-phenyl-1,3-thiazole-4-sulfonamide?
The canonical SMILES for 5-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-2-phenyl-1,3-thiazole-4-sulfonamide is CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2sc(-c3ccccc3)nc2S(N)(=O)=O)C(=O)O1.
What is the InChIKey of 5-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-2-phenyl-1,3-thiazole-4-sulfonamide?
The InChIKey is PMGYJPGEFVLSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5S2/c1-3-16-28(17-15-19-11-7-5-8-12-19)18-22(31)23(27(32)35-28)21(4-2)24-26(37(29,33)34)30-25(36-24)20-13-9-6-10-14-20/h5-14,21,31H,3-4,15-18H2,1-2H3,(H2,29,33,34).
What are the key properties of 5-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-2-phenyl-1,3-thiazole-4-sulfonamide?
5-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-2-phenyl-1,3-thiazole-4-sulfonamide has a molecular weight of 540.71 g/mol, XLogP of 5.88, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-2-phenyl-1,3-thiazole-4-sulfonamide is sourced from PubChem (CID 67675005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).