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

C28H33NO4S — CID 10184280

IUPAC5-[[4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1cc2c(cc1C1(c3ccc(CC4SC(=O)NC4=O)cc3)OCCO1)C(C)(C)CCC2(C)C
InChIInChI=1S/C28H33NO4S/c1-17-14-21-22(27(4,5)11-10-26(21,2)3)16-20(17)28(32-12-13-33-28)19-8-6-18(7-9-19)15-23-24(30)29-25(31)34-23/h6-9,14,16,23H,10-13,15H2,1-5H3,(H,29,30,31)
InChIKeyNXIXAJKEGJDTTH-UHFFFAOYSA-N
MW479.64 g/mol
LogP5.49
Rot. Bonds4

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

5-[[4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 10184280) has the molecular formula C28H33NO4S and a molecular weight of 479.64 g/mol. Its IUPAC name is 5-[[4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID10184280
Molecular FormulaC28H33NO4S
Molecular Weight479.64 g/mol
Exact Mass479.21
IUPAC Name5-[[4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1cc2c(cc1C1(c3ccc(CC4SC(=O)NC4=O)cc3)OCCO1)C(C)(C)CCC2(C)C
InChIInChI=1S/C28H33NO4S/c1-17-14-21-22(27(4,5)11-10-26(21,2)3)16-20(17)28(32-12-13-33-28)19-8-6-18(7-9-19)15-23-24(30)29-25(31)34-23/h6-9,14,16,23H,10-13,15H2,1-5H3,(H,29,30,31)
InChIKeyNXIXAJKEGJDTTH-UHFFFAOYSA-N
XLogP5.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.64
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[[4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 10184280) is 5-[[4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is Cc1cc2c(cc1C1(c3ccc(CC4SC(=O)NC4=O)cc3)OCCO1)C(C)(C)CCC2(C)C.
What is the InChIKey of 5-[[4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is NXIXAJKEGJDTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO4S/c1-17-14-21-22(27(4,5)11-10-26(21,2)3)16-20(17)28(32-12-13-33-28)19-8-6-18(7-9-19)15-23-24(30)29-25(31)34-23/h6-9,14,16,23H,10-13,15H2,1-5H3,(H,29,30,31).
What are the key properties of 5-[[4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 479.64 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10184280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).