4-hydroxy-3-[[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]methyl]-1,3-thiazol-2-one

C28H33NO2S — CID 91199516

IUPAC4-hydroxy-3-[[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]methyl]-1,3-thiazol-2-one
SMILESCc1cc2c(cc1C1(c3ccc(Cn4c(O)csc4=O)cc3)CC1)C(C)(C)CCC2(C)C
InChIInChI=1S/C28H33NO2S/c1-18-14-22-23(27(4,5)11-10-26(22,2)3)15-21(18)28(12-13-28)20-8-6-19(7-9-20)16-29-24(30)17-32-25(29)31/h6-9,14-15,17,30H,10-13,16H2,1-5H3
InChIKeyITGYJDYFSKACRY-UHFFFAOYSA-N
MW447.64 g/mol
LogP6.40
Rot. Bonds4

About 4-hydroxy-3-[[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]methyl]-1,3-thiazol-2-one

4-hydroxy-3-[[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]methyl]-1,3-thiazol-2-one (PubChem CID 91199516) has the molecular formula C28H33NO2S and a molecular weight of 447.64 g/mol. Its IUPAC name is 4-hydroxy-3-[[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]methyl]-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]methyl]-1,3-thiazol-2-one
PubChem CID91199516
Molecular FormulaC28H33NO2S
Molecular Weight447.64 g/mol
Exact Mass447.22
IUPAC Name4-hydroxy-3-[[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]methyl]-1,3-thiazol-2-one
SMILESCc1cc2c(cc1C1(c3ccc(Cn4c(O)csc4=O)cc3)CC1)C(C)(C)CCC2(C)C
InChIInChI=1S/C28H33NO2S/c1-18-14-22-23(27(4,5)11-10-26(22,2)3)15-21(18)28(12-13-28)20-8-6-19(7-9-20)16-29-24(30)17-32-25(29)31/h6-9,14-15,17,30H,10-13,16H2,1-5H3
InChIKeyITGYJDYFSKACRY-UHFFFAOYSA-N
XLogP6.40
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.64
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]methyl]-1,3-thiazol-2-one?
The IUPAC name of 4-hydroxy-3-[[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]methyl]-1,3-thiazol-2-one (CID 91199516) is 4-hydroxy-3-[[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]methyl]-1,3-thiazol-2-one.
What is the SMILES notation for 4-hydroxy-3-[[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]methyl]-1,3-thiazol-2-one?
The canonical SMILES for 4-hydroxy-3-[[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]methyl]-1,3-thiazol-2-one is Cc1cc2c(cc1C1(c3ccc(Cn4c(O)csc4=O)cc3)CC1)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-hydroxy-3-[[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]methyl]-1,3-thiazol-2-one?
The InChIKey is ITGYJDYFSKACRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO2S/c1-18-14-22-23(27(4,5)11-10-26(22,2)3)15-21(18)28(12-13-28)20-8-6-19(7-9-20)16-29-24(30)17-32-25(29)31/h6-9,14-15,17,30H,10-13,16H2,1-5H3.
What are the key properties of 4-hydroxy-3-[[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]methyl]-1,3-thiazol-2-one?
4-hydroxy-3-[[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]methyl]-1,3-thiazol-2-one has a molecular weight of 447.64 g/mol, XLogP of 6.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]methyl]-1,3-thiazol-2-one is sourced from PubChem (CID 91199516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).