3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]-1,3-oxazolidin-2-one

C14H18N2O3S2 — CID 90632921

IUPAC3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]-1,3-oxazolidin-2-one
SMILESO=C(CN1CCOC1=O)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C14H18N2O3S2/c17-13(10-16-5-7-19-14(16)18)15-4-3-12(21-9-6-15)11-2-1-8-20-11/h1-2,8,12H,3-7,9-10H2
InChIKeyPGYGDUXYZKMVHF-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.21
Rot. Bonds3

About 3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]-1,3-oxazolidin-2-one

3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]-1,3-oxazolidin-2-one (PubChem CID 90632921) has the molecular formula C14H18N2O3S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]-1,3-oxazolidin-2-one
PubChem CID90632921
Molecular FormulaC14H18N2O3S2
Molecular Weight326.44 g/mol
Exact Mass326.08
IUPAC Name3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]-1,3-oxazolidin-2-one
SMILESO=C(CN1CCOC1=O)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C14H18N2O3S2/c17-13(10-16-5-7-19-14(16)18)15-4-3-12(21-9-6-15)11-2-1-8-20-11/h1-2,8,12H,3-7,9-10H2
InChIKeyPGYGDUXYZKMVHF-UHFFFAOYSA-N
XLogP2.21
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]-1,3-oxazolidin-2-one (CID 90632921) is 3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]-1,3-oxazolidin-2-one is O=C(CN1CCOC1=O)N1CCSC(c2cccs2)CC1.
What is the InChIKey of 3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]-1,3-oxazolidin-2-one?
The InChIKey is PGYGDUXYZKMVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S2/c17-13(10-16-5-7-19-14(16)18)15-4-3-12(21-9-6-15)11-2-1-8-20-11/h1-2,8,12H,3-7,9-10H2.
What are the key properties of 3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]-1,3-oxazolidin-2-one?
3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]-1,3-oxazolidin-2-one has a molecular weight of 326.44 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90632921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).