(5S)-3-ethyl-5-[(2R)-3-ethyl-4,5-dimethyl-2,3-dihydro-1,3-thiazol-3-ium-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one

C12H19N2OS3+ — CID 7258186

IUPAC(5S)-3-ethyl-5-[(2R)-3-ethyl-4,5-dimethyl-2,3-dihydro-1,3-thiazol-3-ium-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)[C@@H]([C@H]2SC(C)=C(C)[NH+]2CC)SC1=S
InChIInChI=1S/C12H18N2OS3/c1-5-13-7(3)8(4)17-11(13)9-10(15)14(6-2)12(16)18-9/h9,11H,5-6H2,1-4H3/p+1/t9-,11+/m0/s1
InChIKeyQMLULCPFFMJYPR-GXSJLCMTSA-O
MW303.50 g/mol
LogP1.46
Rot. Bonds3

About (5S)-3-ethyl-5-[(2R)-3-ethyl-4,5-dimethyl-2,3-dihydro-1,3-thiazol-3-ium-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5S)-3-ethyl-5-[(2R)-3-ethyl-4,5-dimethyl-2,3-dihydro-1,3-thiazol-3-ium-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 7258186) has the molecular formula C12H19N2OS3+ and a molecular weight of 303.50 g/mol. Its IUPAC name is (5S)-3-ethyl-5-[(2R)-3-ethyl-4,5-dimethyl-2,3-dihydro-1,3-thiazol-3-ium-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5S)-3-ethyl-5-[(2R)-3-ethyl-4,5-dimethyl-2,3-dihydro-1,3-thiazol-3-ium-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID7258186
Molecular FormulaC12H19N2OS3+
Molecular Weight303.50 g/mol
Exact Mass303.07
IUPAC Name(5S)-3-ethyl-5-[(2R)-3-ethyl-4,5-dimethyl-2,3-dihydro-1,3-thiazol-3-ium-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)[C@@H]([C@H]2SC(C)=C(C)[NH+]2CC)SC1=S
InChIInChI=1S/C12H18N2OS3/c1-5-13-7(3)8(4)17-11(13)9-10(15)14(6-2)12(16)18-9/h9,11H,5-6H2,1-4H3/p+1/t9-,11+/m0/s1
InChIKeyQMLULCPFFMJYPR-GXSJLCMTSA-O
XLogP1.46
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.50
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (5S)-3-ethyl-5-[(2R)-3-ethyl-4,5-dimethyl-2,3-dihydro-1,3-thiazol-3-ium-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

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Related Compounds

3-ethyl-5-nitroso-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3482243
2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetamide
CID 130019502
N-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetamide
CID 45147053
2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-N-(4-methylphenyl)acetamide
CID 18892023
1,3-diethyl-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 59065440
3-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid
CID 4712804
6-[(5R)-5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 7657081
ethane;3-ethyl-6-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 143012237
ethane;(5E)-3-ethyl-5-ethylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 143798056
3-[(5R)-5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 7344580
N-(2-bromophenyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetamide
CID 18892032
3-ethyl-4-methylidene-2-sulfanylidene-1,3-thiazolidin-5-one
CID 23558212

Frequently Asked Questions

What is the IUPAC name of (5S)-3-ethyl-5-[(2R)-3-ethyl-4,5-dimethyl-2,3-dihydro-1,3-thiazol-3-ium-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5S)-3-ethyl-5-[(2R)-3-ethyl-4,5-dimethyl-2,3-dihydro-1,3-thiazol-3-ium-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 7258186) is (5S)-3-ethyl-5-[(2R)-3-ethyl-4,5-dimethyl-2,3-dihydro-1,3-thiazol-3-ium-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5S)-3-ethyl-5-[(2R)-3-ethyl-4,5-dimethyl-2,3-dihydro-1,3-thiazol-3-ium-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5S)-3-ethyl-5-[(2R)-3-ethyl-4,5-dimethyl-2,3-dihydro-1,3-thiazol-3-ium-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)[C@@H]([C@H]2SC(C)=C(C)[NH+]2CC)SC1=S.
What is the InChIKey of (5S)-3-ethyl-5-[(2R)-3-ethyl-4,5-dimethyl-2,3-dihydro-1,3-thiazol-3-ium-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is QMLULCPFFMJYPR-GXSJLCMTSA-O. The full InChI is InChI=1S/C12H18N2OS3/c1-5-13-7(3)8(4)17-11(13)9-10(15)14(6-2)12(16)18-9/h9,11H,5-6H2,1-4H3/p+1/t9-,11+/m0/s1.
What are the key properties of (5S)-3-ethyl-5-[(2R)-3-ethyl-4,5-dimethyl-2,3-dihydro-1,3-thiazol-3-ium-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5S)-3-ethyl-5-[(2R)-3-ethyl-4,5-dimethyl-2,3-dihydro-1,3-thiazol-3-ium-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 303.50 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-ethyl-5-[(2R)-3-ethyl-4,5-dimethyl-2,3-dihydro-1,3-thiazol-3-ium-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 7258186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).