5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione

C26H30FNO3S — CID 10434169

IUPAC5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1c(F)cc(CC2SC(=O)NC2=O)cc1-c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H30FNO3S/c1-14-9-18-19(26(4,5)8-7-25(18,2)3)13-16(14)17-10-15(11-20(27)22(17)31-6)12-21-23(29)28-24(30)32-21/h9-11,13,21H,7-8,12H2,1-6H3,(H,28,29,30)
InChIKeyIDRTUVYREMATKC-UHFFFAOYSA-N
MW455.60 g/mol
LogP6.05
Rot. Bonds4

About 5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 10434169) has the molecular formula C26H30FNO3S and a molecular weight of 455.60 g/mol. Its IUPAC name is 5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID10434169
Molecular FormulaC26H30FNO3S
Molecular Weight455.60 g/mol
Exact Mass455.19
IUPAC Name5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1c(F)cc(CC2SC(=O)NC2=O)cc1-c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H30FNO3S/c1-14-9-18-19(26(4,5)8-7-25(18,2)3)13-16(14)17-10-15(11-20(27)22(17)31-6)12-21-23(29)28-24(30)32-21/h9-11,13,21H,7-8,12H2,1-6H3,(H,28,29,30)
InChIKeyIDRTUVYREMATKC-UHFFFAOYSA-N
XLogP6.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 10434169) is 5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione is COc1c(F)cc(CC2SC(=O)NC2=O)cc1-c1cc2c(cc1C)C(C)(C)CCC2(C)C.
What is the InChIKey of 5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is IDRTUVYREMATKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FNO3S/c1-14-9-18-19(26(4,5)8-7-25(18,2)3)13-16(14)17-10-15(11-20(27)22(17)31-6)12-21-23(29)28-24(30)32-21/h9-11,13,21H,7-8,12H2,1-6H3,(H,28,29,30).
What are the key properties of 5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 455.60 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10434169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).