3-[[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 10195222

IUPAC3-[[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(CN2C(=O)CSC2=O)cc1-c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H30FNO3S/c1-15-9-19-20(26(4,5)8-7-25(19,2)3)12-17(15)18-10-16(11-21(27)23(18)31-6)13-28-22(29)14-32-24(28)30/h9-12H,7-8,13-14H2,1-6H3
InChIKeyCCDLSVOROJLLAS-UHFFFAOYSA-N
MW455.60 g/mol
LogP6.35
Rot. Bonds4

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

3-[[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 10195222) has the molecular formula C26H30FNO3S and a molecular weight of 455.60 g/mol. Its IUPAC name is 3-[[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 Name3-[[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 CID10195222
Molecular FormulaC26H30FNO3S
Molecular Weight455.60 g/mol
Exact Mass455.19
IUPAC Name3-[[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(CN2C(=O)CSC2=O)cc1-c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H30FNO3S/c1-15-9-19-20(26(4,5)8-7-25(19,2)3)12-17(15)18-10-16(11-21(27)23(18)31-6)13-28-22(29)14-32-24(28)30/h9-12H,7-8,13-14H2,1-6H3
InChIKeyCCDLSVOROJLLAS-UHFFFAOYSA-N
XLogP6.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 56.35
H-Bond Donors ≤ 50
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 3-[[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 3-[[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 10195222) is 3-[[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 3-[[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 3-[[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(CN2C(=O)CSC2=O)cc1-c1cc2c(cc1C)C(C)(C)CCC2(C)C.
What is the InChIKey of 3-[[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 CCDLSVOROJLLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FNO3S/c1-15-9-19-20(26(4,5)8-7-25(19,2)3)12-17(15)18-10-16(11-21(27)23(18)31-6)13-28-22(29)14-32-24(28)30/h9-12H,7-8,13-14H2,1-6H3.
What are the key properties of 3-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
3-[[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 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[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 10195222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).