4-(5-ethyl-2-naphthalen-2-yl-1,3-thiazol-4-yl)-2,2,6,6-tetramethyloxane-3,5-dione

C24H25NO3S — CID 59562502

IUPAC4-(5-ethyl-2-naphthalen-2-yl-1,3-thiazol-4-yl)-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCCc1sc(-c2ccc3ccccc3c2)nc1C1C(=O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C24H25NO3S/c1-6-17-19(18-20(26)23(2,3)28-24(4,5)21(18)27)25-22(29-17)16-12-11-14-9-7-8-10-15(14)13-16/h7-13,18H,6H2,1-5H3
InChIKeyKYWKRRWBNAECLT-UHFFFAOYSA-N
MW407.54 g/mol
LogP5.33
Rot. Bonds3

About 4-(5-ethyl-2-naphthalen-2-yl-1,3-thiazol-4-yl)-2,2,6,6-tetramethyloxane-3,5-dione

4-(5-ethyl-2-naphthalen-2-yl-1,3-thiazol-4-yl)-2,2,6,6-tetramethyloxane-3,5-dione (PubChem CID 59562502) has the molecular formula C24H25NO3S and a molecular weight of 407.54 g/mol. Its IUPAC name is 4-(5-ethyl-2-naphthalen-2-yl-1,3-thiazol-4-yl)-2,2,6,6-tetramethyloxane-3,5-dione.

Molecular Properties

Compound Name4-(5-ethyl-2-naphthalen-2-yl-1,3-thiazol-4-yl)-2,2,6,6-tetramethyloxane-3,5-dione
PubChem CID59562502
Molecular FormulaC24H25NO3S
Molecular Weight407.54 g/mol
Exact Mass407.16
IUPAC Name4-(5-ethyl-2-naphthalen-2-yl-1,3-thiazol-4-yl)-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCCc1sc(-c2ccc3ccccc3c2)nc1C1C(=O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C24H25NO3S/c1-6-17-19(18-20(26)23(2,3)28-24(4,5)21(18)27)25-22(29-17)16-12-11-14-9-7-8-10-15(14)13-16/h7-13,18H,6H2,1-5H3
InChIKeyKYWKRRWBNAECLT-UHFFFAOYSA-N
XLogP5.33
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-ethyl-2-naphthalen-2-yl-1,3-thiazol-4-yl)-2,2,6,6-tetramethyloxane-3,5-dione?
The IUPAC name of 4-(5-ethyl-2-naphthalen-2-yl-1,3-thiazol-4-yl)-2,2,6,6-tetramethyloxane-3,5-dione (CID 59562502) is 4-(5-ethyl-2-naphthalen-2-yl-1,3-thiazol-4-yl)-2,2,6,6-tetramethyloxane-3,5-dione.
What is the SMILES notation for 4-(5-ethyl-2-naphthalen-2-yl-1,3-thiazol-4-yl)-2,2,6,6-tetramethyloxane-3,5-dione?
The canonical SMILES for 4-(5-ethyl-2-naphthalen-2-yl-1,3-thiazol-4-yl)-2,2,6,6-tetramethyloxane-3,5-dione is CCc1sc(-c2ccc3ccccc3c2)nc1C1C(=O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-(5-ethyl-2-naphthalen-2-yl-1,3-thiazol-4-yl)-2,2,6,6-tetramethyloxane-3,5-dione?
The InChIKey is KYWKRRWBNAECLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3S/c1-6-17-19(18-20(26)23(2,3)28-24(4,5)21(18)27)25-22(29-17)16-12-11-14-9-7-8-10-15(14)13-16/h7-13,18H,6H2,1-5H3.
What are the key properties of 4-(5-ethyl-2-naphthalen-2-yl-1,3-thiazol-4-yl)-2,2,6,6-tetramethyloxane-3,5-dione?
4-(5-ethyl-2-naphthalen-2-yl-1,3-thiazol-4-yl)-2,2,6,6-tetramethyloxane-3,5-dione has a molecular weight of 407.54 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethyl-2-naphthalen-2-yl-1,3-thiazol-4-yl)-2,2,6,6-tetramethyloxane-3,5-dione is sourced from PubChem (CID 59562502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).