[2-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]propyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-chlorobenzoate

C33H34ClNO5S — CID 54522504

About [2-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]propyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-chlorobenzoate

[2-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]propyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-chlorobenzoate (PubChem CID 54522504) has the molecular formula C33H34ClNO5S and a molecular weight of 592.16 g/mol. Its IUPAC name is [2-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]propyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-chlorobenzoate.

Molecular Properties

• Compound Name: [2-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]propyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-chlorobenzoate
• PubChem CID: 54522504
• Molecular Formula: C33H34ClNO5S
• Molecular Weight: 592.16 g/mol
• Exact Mass: 591.18
• IUPAC Name: [2-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]propyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-chlorobenzoate
• SMILES: Cc1c(C)c2c(c(C)c1OC(=O)c1ccccc1Cl)CCC(C)(CCCc1ccc(Cc3sc(=O)[nH]c3O)cc1)O2
• InChI: InChI=1S/C33H34ClNO5S/c1-19-20(2)29-24(21(3)28(19)39-31(37)25-9-5-6-10-26(25)34)15-17-33(4,40-29)16-7-8-22-11-13-23(14-12-22)18-27-30(36)35-32(38)41-27/h5-6,9-14,36H,7-8,15-18H2,1-4H3,(H,35,38)
• InChIKey: YQUUQBDCEKXJQN-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 88.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.16
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]propyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-chlorobenzoate?

The IUPAC name of [2-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]propyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-chlorobenzoate (CID 54522504) is [2-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]propyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-chlorobenzoate.

What is the SMILES notation for [2-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]propyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-chlorobenzoate?

The canonical SMILES for [2-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]propyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-chlorobenzoate is Cc1c(C)c2c(c(C)c1OC(=O)c1ccccc1Cl)CCC(C)(CCCc1ccc(Cc3sc(=O)[nH]c3O)cc1)O2.

What is the InChIKey of [2-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]propyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-chlorobenzoate?

The InChIKey is YQUUQBDCEKXJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClNO5S/c1-19-20(2)29-24(21(3)28(19)39-31(37)25-9-5-6-10-26(25)34)15-17-33(4,40-29)16-7-8-22-11-13-23(14-12-22)18-27-30(36)35-32(38)41-27/h5-6,9-14,36H,7-8,15-18H2,1-4H3,(H,35,38).

What are the key properties of [2-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]propyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-chlorobenzoate?

[2-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]propyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-chlorobenzoate has a molecular weight of 592.16 g/mol, XLogP of 7.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]propyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-chlorobenzoate is sourced from PubChem (CID 54522504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).