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

C33H34N2O5S2 — CID 67674694

IUPAC2-[4-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-1,3-thiazole-4-sulfonamide
SMILESCCC(C1=C(O)CC(CCc2ccccc2)(CCc2ccccc2)OC1=O)c1ccc(-c2nc(S(N)(=O)=O)cs2)cc1
InChIInChI=1S/C33H34N2O5S2/c1-2-27(25-13-15-26(16-14-25)31-35-29(22-41-31)42(34,38)39)30-28(36)21-33(40-32(30)37,19-17-23-9-5-3-6-10-23)20-18-24-11-7-4-8-12-24/h3-16,22,27,36H,2,17-21H2,1H3,(H2,34,38,39)
InChIKeyJILLFOUIYIEUHH-UHFFFAOYSA-N
MW602.78 g/mol
LogP6.71
Rot. Bonds11

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

2-[4-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-1,3-thiazole-4-sulfonamide (PubChem CID 67674694) has the molecular formula C33H34N2O5S2 and a molecular weight of 602.78 g/mol. Its IUPAC name is 2-[4-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-1,3-thiazole-4-sulfonamide.

Molecular Properties

Compound Name2-[4-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-1,3-thiazole-4-sulfonamide
PubChem CID67674694
Molecular FormulaC33H34N2O5S2
Molecular Weight602.78 g/mol
Exact Mass602.19
IUPAC Name2-[4-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-1,3-thiazole-4-sulfonamide
SMILESCCC(C1=C(O)CC(CCc2ccccc2)(CCc2ccccc2)OC1=O)c1ccc(-c2nc(S(N)(=O)=O)cs2)cc1
InChIInChI=1S/C33H34N2O5S2/c1-2-27(25-13-15-26(16-14-25)31-35-29(22-41-31)42(34,38)39)30-28(36)21-33(40-32(30)37,19-17-23-9-5-3-6-10-23)20-18-24-11-7-4-8-12-24/h3-16,22,27,36H,2,17-21H2,1H3,(H2,34,38,39)
InChIKeyJILLFOUIYIEUHH-UHFFFAOYSA-N
XLogP6.71
TPSA119.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.78
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
N-[3-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]pyrimidine-2-sulfonamide
CID 70080814
N-[3-[1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]methanesulfonamide
CID 59928682
5-(1,1-difluoroethyl)-N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide
CID 58746420
N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]quinoline-8-sulfonamide
CID 54688872
N-[3-[(1R)-1-[(2R)-2-butyl-4-hydroxy-6-oxo-2-(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide;ethane;N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
CID 91175497
4-hydroxy-2,2-bis(2-methylpropyl)-5-(1-phenylpropyl)-3H-pyran-6-one
CID 54690998
2-[2-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]benzenesulfonamide
CID 67675771
4-hydroxy-2-(2-methylpropyl)-5-(1-phenylpropyl)-2-propyl-3H-pyran-6-one
CID 142653653
N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]methanesulfonamide
CID 59928613
ethane;methyl 5-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-5-[(1R)-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]phenyl]propyl]-3H-pyran-2-yl]pentanoate
CID 158138500
5-amino-N-[3-[(1S)-1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]pyridine-2-sulfonamide
CID 70081353

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-1,3-thiazole-4-sulfonamide?
The IUPAC name of 2-[4-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-1,3-thiazole-4-sulfonamide (CID 67674694) is 2-[4-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-1,3-thiazole-4-sulfonamide.
What is the SMILES notation for 2-[4-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-1,3-thiazole-4-sulfonamide?
The canonical SMILES for 2-[4-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-1,3-thiazole-4-sulfonamide is CCC(C1=C(O)CC(CCc2ccccc2)(CCc2ccccc2)OC1=O)c1ccc(-c2nc(S(N)(=O)=O)cs2)cc1.
What is the InChIKey of 2-[4-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-1,3-thiazole-4-sulfonamide?
The InChIKey is JILLFOUIYIEUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O5S2/c1-2-27(25-13-15-26(16-14-25)31-35-29(22-41-31)42(34,38)39)30-28(36)21-33(40-32(30)37,19-17-23-9-5-3-6-10-23)20-18-24-11-7-4-8-12-24/h3-16,22,27,36H,2,17-21H2,1H3,(H2,34,38,39).
What are the key properties of 2-[4-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-1,3-thiazole-4-sulfonamide?
2-[4-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-1,3-thiazole-4-sulfonamide has a molecular weight of 602.78 g/mol, XLogP of 6.71, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-1,3-thiazole-4-sulfonamide is sourced from PubChem (CID 67674694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).