5-(3-ethyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-1-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

C12H17N2OS3+ — CID 53413494

IUPAC5-(3-ethyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-1-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)C(=S2C=[N+](CC)C(C)C2)SC1=S
InChIInChI=1S/C12H17N2OS3/c1-4-6-14-10(15)11(17-12(14)16)18-7-9(3)13(5-2)8-18/h4,8-9H,1,5-7H2,2-3H3/q+1
InChIKeyNBRPMKPNXVLPQU-UHFFFAOYSA-N
MW301.48 g/mol
LogP1.89
Rot. Bonds3

About 5-(3-ethyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-1-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-(3-ethyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-1-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 53413494) has the molecular formula C12H17N2OS3+ and a molecular weight of 301.48 g/mol. Its IUPAC name is 5-(3-ethyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-1-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-(3-ethyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-1-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID53413494
Molecular FormulaC12H17N2OS3+
Molecular Weight301.48 g/mol
Exact Mass301.05
IUPAC Name5-(3-ethyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-1-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)C(=S2C=[N+](CC)C(C)C2)SC1=S
InChIInChI=1S/C12H17N2OS3/c1-4-6-14-10(15)11(17-12(14)16)18-7-9(3)13(5-2)8-18/h4,8-9H,1,5-7H2,2-3H3/q+1
InChIKeyNBRPMKPNXVLPQU-UHFFFAOYSA-N
XLogP1.89
TPSA23.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-1-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-(3-ethyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-1-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 53413494) is 5-(3-ethyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-1-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-(3-ethyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-1-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-(3-ethyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-1-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)C(=S2C=[N+](CC)C(C)C2)SC1=S.
What is the InChIKey of 5-(3-ethyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-1-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NBRPMKPNXVLPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N2OS3/c1-4-6-14-10(15)11(17-12(14)16)18-7-9(3)13(5-2)8-18/h4,8-9H,1,5-7H2,2-3H3/q+1.
What are the key properties of 5-(3-ethyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-1-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-(3-ethyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-1-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 301.48 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-1-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 53413494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).