5-[[4-[(7-tert-butyl-6-hydroxy-4-oxo-2-propan-2-yl-3H-chromen-2-yl)methoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one

C27H31NO6S — CID 54538354

About 5-[[4-[(7-tert-butyl-6-hydroxy-4-oxo-2-propan-2-yl-3H-chromen-2-yl)methoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one

5-[[4-[(7-tert-butyl-6-hydroxy-4-oxo-2-propan-2-yl-3H-chromen-2-yl)methoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one (PubChem CID 54538354) has the molecular formula C27H31NO6S and a molecular weight of 497.61 g/mol. Its IUPAC name is 5-[[4-[(7-tert-butyl-6-hydroxy-4-oxo-2-propan-2-yl-3H-chromen-2-yl)methoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one.

Molecular Properties

• Compound Name: 5-[[4-[(7-tert-butyl-6-hydroxy-4-oxo-2-propan-2-yl-3H-chromen-2-yl)methoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
• PubChem CID: 54538354
• Molecular Formula: C27H31NO6S
• Molecular Weight: 497.61 g/mol
• Exact Mass: 497.19
• IUPAC Name: 5-[[4-[(7-tert-butyl-6-hydroxy-4-oxo-2-propan-2-yl-3H-chromen-2-yl)methoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
• SMILES: CC(C)C1(COc2ccc(Cc3sc(=O)[nH]c3O)cc2)CC(=O)c2cc(O)c(C(C)(C)C)cc2O1
• InChI: InChI=1S/C27H31NO6S/c1-15(2)27(13-21(30)18-11-20(29)19(26(3,4)5)12-22(18)34-27)14-33-17-8-6-16(7-9-17)10-23-24(31)28-25(32)35-23/h6-9,11-12,15,29,31H,10,13-14H2,1-5H3,(H,28,32)
• InChIKey: ZBJJNQATAJFCLG-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 108.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.61
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(7-tert-butyl-6-hydroxy-4-oxo-2-propan-2-yl-3H-chromen-2-yl)methoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?

The IUPAC name of 5-[[4-[(7-tert-butyl-6-hydroxy-4-oxo-2-propan-2-yl-3H-chromen-2-yl)methoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one (CID 54538354) is 5-[[4-[(7-tert-butyl-6-hydroxy-4-oxo-2-propan-2-yl-3H-chromen-2-yl)methoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one.

What is the SMILES notation for 5-[[4-[(7-tert-butyl-6-hydroxy-4-oxo-2-propan-2-yl-3H-chromen-2-yl)methoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?

The canonical SMILES for 5-[[4-[(7-tert-butyl-6-hydroxy-4-oxo-2-propan-2-yl-3H-chromen-2-yl)methoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one is CC(C)C1(COc2ccc(Cc3sc(=O)[nH]c3O)cc2)CC(=O)c2cc(O)c(C(C)(C)C)cc2O1.

What is the InChIKey of 5-[[4-[(7-tert-butyl-6-hydroxy-4-oxo-2-propan-2-yl-3H-chromen-2-yl)methoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?

The InChIKey is ZBJJNQATAJFCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO6S/c1-15(2)27(13-21(30)18-11-20(29)19(26(3,4)5)12-22(18)34-27)14-33-17-8-6-16(7-9-17)10-23-24(31)28-25(32)35-23/h6-9,11-12,15,29,31H,10,13-14H2,1-5H3,(H,28,32).

What are the key properties of 5-[[4-[(7-tert-butyl-6-hydroxy-4-oxo-2-propan-2-yl-3H-chromen-2-yl)methoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?

5-[[4-[(7-tert-butyl-6-hydroxy-4-oxo-2-propan-2-yl-3H-chromen-2-yl)methoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one has a molecular weight of 497.61 g/mol, XLogP of 5.17, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(7-tert-butyl-6-hydroxy-4-oxo-2-propan-2-yl-3H-chromen-2-yl)methoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one is sourced from PubChem (CID 54538354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).