ethyl 1-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decane-3-carboxylate

C17H19ClN2O3S — CID 4032236

IUPACethyl 1-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)N1C(=O)C2(CCCCC2)N(c2ccccc2Cl)C1=S
InChIInChI=1S/C17H19ClN2O3S/c1-2-23-16(22)19-14(21)17(10-6-3-7-11-17)20(15(19)24)13-9-5-4-8-12(13)18/h4-5,8-9H,2-3,6-7,10-11H2,1H3
InChIKeyLTDMFCIPBPBFGY-UHFFFAOYSA-N
MW366.87 g/mol
LogP4.13
Rot. Bonds2

About ethyl 1-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decane-3-carboxylate

ethyl 1-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decane-3-carboxylate (PubChem CID 4032236) has the molecular formula C17H19ClN2O3S and a molecular weight of 366.87 g/mol. Its IUPAC name is ethyl 1-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decane-3-carboxylate
PubChem CID4032236
Molecular FormulaC17H19ClN2O3S
Molecular Weight366.87 g/mol
Exact Mass366.08
IUPAC Nameethyl 1-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)N1C(=O)C2(CCCCC2)N(c2ccccc2Cl)C1=S
InChIInChI=1S/C17H19ClN2O3S/c1-2-23-16(22)19-14(21)17(10-6-3-7-11-17)20(15(19)24)13-9-5-4-8-12(13)18/h4-5,8-9H,2-3,6-7,10-11H2,1H3
InChIKeyLTDMFCIPBPBFGY-UHFFFAOYSA-N
XLogP4.13
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.87
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decane-3-carboxylate?
The IUPAC name of ethyl 1-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decane-3-carboxylate (CID 4032236) is ethyl 1-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for ethyl 1-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decane-3-carboxylate is CCOC(=O)N1C(=O)C2(CCCCC2)N(c2ccccc2Cl)C1=S.
What is the InChIKey of ethyl 1-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decane-3-carboxylate?
The InChIKey is LTDMFCIPBPBFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3S/c1-2-23-16(22)19-14(21)17(10-6-3-7-11-17)20(15(19)24)13-9-5-4-8-12(13)18/h4-5,8-9H,2-3,6-7,10-11H2,1H3.
What are the key properties of ethyl 1-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decane-3-carboxylate?
ethyl 1-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decane-3-carboxylate has a molecular weight of 366.87 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 4032236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).