3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C12H13NO2S2 — CID 6539160

IUPAC3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(CCN2C(=O)CSC2=S)cc1
InChIInChI=1S/C12H13NO2S2/c1-15-10-4-2-9(3-5-10)6-7-13-11(14)8-17-12(13)16/h2-5H,6-8H2,1H3
InChIKeyXKQMYYNWVQQGPH-UHFFFAOYSA-N
MW267.38 g/mol
LogP2.10
Rot. Bonds4

About 3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6539160) has the molecular formula C12H13NO2S2 and a molecular weight of 267.38 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6539160
Molecular FormulaC12H13NO2S2
Molecular Weight267.38 g/mol
Exact Mass267.04
IUPAC Name3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(CCN2C(=O)CSC2=S)cc1
InChIInChI=1S/C12H13NO2S2/c1-15-10-4-2-9(3-5-10)6-7-13-11(14)8-17-12(13)16/h2-5H,6-8H2,1H3
InChIKeyXKQMYYNWVQQGPH-UHFFFAOYSA-N
XLogP2.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 52.10
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6539160) is 3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(CCN2C(=O)CSC2=S)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XKQMYYNWVQQGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S2/c1-15-10-4-2-9(3-5-10)6-7-13-11(14)8-17-12(13)16/h2-5H,6-8H2,1H3.
What are the key properties of 3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 267.38 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6539160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).