ethyl 3-oxo-4,5-dihydro-1,4-thiazepine-2-carboxylate

C8H11NO3S — CID 70453590

IUPACethyl 3-oxo-4,5-dihydro-1,4-thiazepine-2-carboxylate
SMILESCCOC(=O)C1SC=CCNC1=O
InChIInChI=1S/C8H11NO3S/c1-2-12-8(11)6-7(10)9-4-3-5-13-6/h3,5-6H,2,4H2,1H3,(H,9,10)
InChIKeySBAZZLBGIMMIKE-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.29
Rot. Bonds2

About ethyl 3-oxo-4,5-dihydro-1,4-thiazepine-2-carboxylate

ethyl 3-oxo-4,5-dihydro-1,4-thiazepine-2-carboxylate (PubChem CID 70453590) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is ethyl 3-oxo-4,5-dihydro-1,4-thiazepine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-4,5-dihydro-1,4-thiazepine-2-carboxylate
PubChem CID70453590
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Nameethyl 3-oxo-4,5-dihydro-1,4-thiazepine-2-carboxylate
SMILESCCOC(=O)C1SC=CCNC1=O
InChIInChI=1S/C8H11NO3S/c1-2-12-8(11)6-7(10)9-4-3-5-13-6/h3,5-6H,2,4H2,1H3,(H,9,10)
InChIKeySBAZZLBGIMMIKE-UHFFFAOYSA-N
XLogP0.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 24763927
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CID 169812133
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CID 52141393
Ethyl 2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylacetate
CID 60253395

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-4,5-dihydro-1,4-thiazepine-2-carboxylate?
The IUPAC name of ethyl 3-oxo-4,5-dihydro-1,4-thiazepine-2-carboxylate (CID 70453590) is ethyl 3-oxo-4,5-dihydro-1,4-thiazepine-2-carboxylate.
What is the SMILES notation for ethyl 3-oxo-4,5-dihydro-1,4-thiazepine-2-carboxylate?
The canonical SMILES for ethyl 3-oxo-4,5-dihydro-1,4-thiazepine-2-carboxylate is CCOC(=O)C1SC=CCNC1=O.
What is the InChIKey of ethyl 3-oxo-4,5-dihydro-1,4-thiazepine-2-carboxylate?
The InChIKey is SBAZZLBGIMMIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-2-12-8(11)6-7(10)9-4-3-5-13-6/h3,5-6H,2,4H2,1H3,(H,9,10).
What are the key properties of ethyl 3-oxo-4,5-dihydro-1,4-thiazepine-2-carboxylate?
ethyl 3-oxo-4,5-dihydro-1,4-thiazepine-2-carboxylate has a molecular weight of 201.25 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-4,5-dihydro-1,4-thiazepine-2-carboxylate is sourced from PubChem (CID 70453590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).