2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone

C13H18N2O2S2 — CID 99699445

IUPAC2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone
SMILESCc1[nH]c(=S)sc1CC(=O)N1CC[C@]2(CCOC2)C1
InChIInChI=1S/C13H18N2O2S2/c1-9-10(19-12(18)14-9)6-11(16)15-4-2-13(7-15)3-5-17-8-13/h2-8H2,1H3,(H,14,18)/t13-/m0/s1
InChIKeyZVTLZVAKBHLQLJ-ZDUSSCGKSA-N
MW298.43 g/mol
LogP2.30
Rot. Bonds2

About 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone

2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone (PubChem CID 99699445) has the molecular formula C13H18N2O2S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone.

Molecular Properties

Compound Name2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone
PubChem CID99699445
Molecular FormulaC13H18N2O2S2
Molecular Weight298.43 g/mol
Exact Mass298.08
IUPAC Name2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone
SMILESCc1[nH]c(=S)sc1CC(=O)N1CC[C@]2(CCOC2)C1
InChIInChI=1S/C13H18N2O2S2/c1-9-10(19-12(18)14-9)6-11(16)15-4-2-13(7-15)3-5-17-8-13/h2-8H2,1H3,(H,14,18)/t13-/m0/s1
InChIKeyZVTLZVAKBHLQLJ-ZDUSSCGKSA-N
XLogP2.30
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone
CID 103726782
2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-pyrrolidin-1-ylethanone
CID 47128479
1-(3-ethylpyrrolidin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone
CID 113253976
2-(3,5-dimethylphenoxy)-1-(2-oxa-7-azaspiro[4.4]nonan-7-yl)ethanone
CID 71854849
4-amino-1-(2-oxa-7-azaspiro[4.4]nonan-7-yl)pentan-1-one
CID 120563784
2-(4-methylsulfonylphenyl)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
CID 97125075
1-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119940248
3-amino-1-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-3-phenylpropan-1-one
CID 91659823
(3S)-3-amino-1-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]-3-phenylpropan-1-one
CID 99850208
2-(3-methyl-4-propan-2-ylphenoxy)-1-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone
CID 99697772
1-[(5R)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-(4-methylphenyl)ethanone
CID 97471970
1-[(5S)-2-oxa-7-azaspiro[4.4]nonane-7-carbonyl]cyclopropane-1-carboxylic acid
CID 99700305

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone?
The IUPAC name of 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone (CID 99699445) is 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone.
What is the SMILES notation for 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone?
The canonical SMILES for 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone is Cc1[nH]c(=S)sc1CC(=O)N1CC[C@]2(CCOC2)C1.
What is the InChIKey of 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone?
The InChIKey is ZVTLZVAKBHLQLJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H18N2O2S2/c1-9-10(19-12(18)14-9)6-11(16)15-4-2-13(7-15)3-5-17-8-13/h2-8H2,1H3,(H,14,18)/t13-/m0/s1.
What are the key properties of 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone?
2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone has a molecular weight of 298.43 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone is sourced from PubChem (CID 99699445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).