(5Z)-3-ethyl-5-(3-octyl-4-oxo-1,3-thiazolidin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C16H24N2O2S3 — CID 140830391

IUPAC(5Z)-3-ethyl-5-(3-octyl-4-oxo-1,3-thiazolidin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCCCCN1C(=O)CS/C1=C1\SC(=S)N(CC)C1=O
InChIInChI=1S/C16H24N2O2S3/c1-3-5-6-7-8-9-10-18-12(19)11-22-15(18)13-14(20)17(4-2)16(21)23-13/h3-11H2,1-2H3/b15-13-
InChIKeyRPAUQAMAGRXBTM-SQFISAMPSA-N
MW372.58 g/mol
LogP3.97
Rot. Bonds8

About (5Z)-3-ethyl-5-(3-octyl-4-oxo-1,3-thiazolidin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-ethyl-5-(3-octyl-4-oxo-1,3-thiazolidin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 140830391) has the molecular formula C16H24N2O2S3 and a molecular weight of 372.58 g/mol. Its IUPAC name is (5Z)-3-ethyl-5-(3-octyl-4-oxo-1,3-thiazolidin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-ethyl-5-(3-octyl-4-oxo-1,3-thiazolidin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID140830391
Molecular FormulaC16H24N2O2S3
Molecular Weight372.58 g/mol
Exact Mass372.10
IUPAC Name(5Z)-3-ethyl-5-(3-octyl-4-oxo-1,3-thiazolidin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCCCCN1C(=O)CS/C1=C1\SC(=S)N(CC)C1=O
InChIInChI=1S/C16H24N2O2S3/c1-3-5-6-7-8-9-10-18-12(19)11-22-15(18)13-14(20)17(4-2)16(21)23-13/h3-11H2,1-2H3/b15-13-
InChIKeyRPAUQAMAGRXBTM-SQFISAMPSA-N
XLogP3.97
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.58
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-ethyl-5-(3-octyl-4-oxo-1,3-thiazolidin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-ethyl-5-(3-octyl-4-oxo-1,3-thiazolidin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 140830391) is (5Z)-3-ethyl-5-(3-octyl-4-oxo-1,3-thiazolidin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-ethyl-5-(3-octyl-4-oxo-1,3-thiazolidin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-ethyl-5-(3-octyl-4-oxo-1,3-thiazolidin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCCCN1C(=O)CS/C1=C1\SC(=S)N(CC)C1=O.
What is the InChIKey of (5Z)-3-ethyl-5-(3-octyl-4-oxo-1,3-thiazolidin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is RPAUQAMAGRXBTM-SQFISAMPSA-N. The full InChI is InChI=1S/C16H24N2O2S3/c1-3-5-6-7-8-9-10-18-12(19)11-22-15(18)13-14(20)17(4-2)16(21)23-13/h3-11H2,1-2H3/b15-13-.
What are the key properties of (5Z)-3-ethyl-5-(3-octyl-4-oxo-1,3-thiazolidin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-ethyl-5-(3-octyl-4-oxo-1,3-thiazolidin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 372.58 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-ethyl-5-(3-octyl-4-oxo-1,3-thiazolidin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 140830391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).