1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]imidazolidin-2-one

C14H16N2O4S — CID 7652588

IUPAC1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]imidazolidin-2-one
SMILESO=C(CSc1ccc2c(c1)OCCCO2)N1CCNC1=O
InChIInChI=1S/C14H16N2O4S/c17-13(16-5-4-15-14(16)18)9-21-10-2-3-11-12(8-10)20-7-1-6-19-11/h2-3,8H,1,4-7,9H2,(H,15,18)
InChIKeyDLIGYUAOUISGGX-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.49
Rot. Bonds3

About 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]imidazolidin-2-one

1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]imidazolidin-2-one (PubChem CID 7652588) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]imidazolidin-2-one
PubChem CID7652588
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]imidazolidin-2-one
SMILESO=C(CSc1ccc2c(c1)OCCCO2)N1CCNC1=O
InChIInChI=1S/C14H16N2O4S/c17-13(16-5-4-15-14(16)18)9-21-10-2-3-11-12(8-10)20-7-1-6-19-11/h2-3,8H,1,4-7,9H2,(H,15,18)
InChIKeyDLIGYUAOUISGGX-UHFFFAOYSA-N
XLogP1.49
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]imidazolidin-2-one?
The IUPAC name of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]imidazolidin-2-one (CID 7652588) is 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]imidazolidin-2-one.
What is the SMILES notation for 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]imidazolidin-2-one?
The canonical SMILES for 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]imidazolidin-2-one is O=C(CSc1ccc2c(c1)OCCCO2)N1CCNC1=O.
What is the InChIKey of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]imidazolidin-2-one?
The InChIKey is DLIGYUAOUISGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c17-13(16-5-4-15-14(16)18)9-21-10-2-3-11-12(8-10)20-7-1-6-19-11/h2-3,8H,1,4-7,9H2,(H,15,18).
What are the key properties of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]imidazolidin-2-one?
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]imidazolidin-2-one has a molecular weight of 308.36 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]imidazolidin-2-one is sourced from PubChem (CID 7652588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).