2,2-dimethyl-6-[3-(1,3-thiazol-5-yl)phenyl]-1,3-dioxin-4-one;ethyl formate

C18H19NO5S — CID 174427000

IUPAC2,2-dimethyl-6-[3-(1,3-thiazol-5-yl)phenyl]-1,3-dioxin-4-one;ethyl formate
SMILESCC1(C)OC(=O)C=C(c2cccc(-c3cncs3)c2)O1.CCOC=O
InChIInChI=1S/C15H13NO3S.C3H6O2/c1-15(2)18-12(7-14(17)19-15)10-4-3-5-11(6-10)13-8-16-9-20-13;1-2-5-3-4/h3-9H,1-2H3;3H,2H2,1H3
InChIKeyDJZAIBZUXIZBRB-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.64
Rot. Bonds4

About 2,2-dimethyl-6-[3-(1,3-thiazol-5-yl)phenyl]-1,3-dioxin-4-one;ethyl formate

2,2-dimethyl-6-[3-(1,3-thiazol-5-yl)phenyl]-1,3-dioxin-4-one;ethyl formate (PubChem CID 174427000) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is 2,2-dimethyl-6-[3-(1,3-thiazol-5-yl)phenyl]-1,3-dioxin-4-one;ethyl formate.

Molecular Properties

Compound Name2,2-dimethyl-6-[3-(1,3-thiazol-5-yl)phenyl]-1,3-dioxin-4-one;ethyl formate
PubChem CID174427000
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name2,2-dimethyl-6-[3-(1,3-thiazol-5-yl)phenyl]-1,3-dioxin-4-one;ethyl formate
SMILESCC1(C)OC(=O)C=C(c2cccc(-c3cncs3)c2)O1.CCOC=O
InChIInChI=1S/C15H13NO3S.C3H6O2/c1-15(2)18-12(7-14(17)19-15)10-4-3-5-11(6-10)13-8-16-9-20-13;1-2-5-3-4/h3-9H,1-2H3;3H,2H2,1H3
InChIKeyDJZAIBZUXIZBRB-UHFFFAOYSA-N
XLogP3.64
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-[3-(1,3-thiazol-5-yl)phenyl]-1,3-dioxin-4-one;ethyl formate?
The IUPAC name of 2,2-dimethyl-6-[3-(1,3-thiazol-5-yl)phenyl]-1,3-dioxin-4-one;ethyl formate (CID 174427000) is 2,2-dimethyl-6-[3-(1,3-thiazol-5-yl)phenyl]-1,3-dioxin-4-one;ethyl formate.
What is the SMILES notation for 2,2-dimethyl-6-[3-(1,3-thiazol-5-yl)phenyl]-1,3-dioxin-4-one;ethyl formate?
The canonical SMILES for 2,2-dimethyl-6-[3-(1,3-thiazol-5-yl)phenyl]-1,3-dioxin-4-one;ethyl formate is CC1(C)OC(=O)C=C(c2cccc(-c3cncs3)c2)O1.CCOC=O.
What is the InChIKey of 2,2-dimethyl-6-[3-(1,3-thiazol-5-yl)phenyl]-1,3-dioxin-4-one;ethyl formate?
The InChIKey is DJZAIBZUXIZBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S.C3H6O2/c1-15(2)18-12(7-14(17)19-15)10-4-3-5-11(6-10)13-8-16-9-20-13;1-2-5-3-4/h3-9H,1-2H3;3H,2H2,1H3.
What are the key properties of 2,2-dimethyl-6-[3-(1,3-thiazol-5-yl)phenyl]-1,3-dioxin-4-one;ethyl formate?
2,2-dimethyl-6-[3-(1,3-thiazol-5-yl)phenyl]-1,3-dioxin-4-one;ethyl formate has a molecular weight of 361.42 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-[3-(1,3-thiazol-5-yl)phenyl]-1,3-dioxin-4-one;ethyl formate is sourced from PubChem (CID 174427000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).