ethane;(5Z)-3-(4-oxopentyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one

C15H19NO2S3 — CID 91058367

IUPACethane;(5Z)-3-(4-oxopentyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
SMILESCC.CC(=O)CCCN1C(=O)/C(=C/c2cccs2)SC1=S
InChIInChI=1S/C13H13NO2S3.C2H6/c1-9(15)4-2-6-14-12(16)11(19-13(14)17)8-10-5-3-7-18-10;1-2/h3,5,7-8H,2,4,6H2,1H3;1-2H3/b11-8-;
InChIKeyGGNNLLCQVDOGMT-MKFZHGHUSA-N
MW341.52 g/mol
LogP4.34
Rot. Bonds5

About ethane;(5Z)-3-(4-oxopentyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one

ethane;(5Z)-3-(4-oxopentyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 91058367) has the molecular formula C15H19NO2S3 and a molecular weight of 341.52 g/mol. Its IUPAC name is ethane;(5Z)-3-(4-oxopentyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Nameethane;(5Z)-3-(4-oxopentyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
PubChem CID91058367
Molecular FormulaC15H19NO2S3
Molecular Weight341.52 g/mol
Exact Mass341.06
IUPAC Nameethane;(5Z)-3-(4-oxopentyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
SMILESCC.CC(=O)CCCN1C(=O)/C(=C/c2cccs2)SC1=S
InChIInChI=1S/C13H13NO2S3.C2H6/c1-9(15)4-2-6-14-12(16)11(19-13(14)17)8-10-5-3-7-18-10;1-2/h3,5,7-8H,2,4,6H2,1H3;1-2H3/b11-8-;
InChIKeyGGNNLLCQVDOGMT-MKFZHGHUSA-N
XLogP4.34
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', '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 ethane;(5Z)-3-(4-oxopentyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
The IUPAC name of ethane;(5Z)-3-(4-oxopentyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one (CID 91058367) is ethane;(5Z)-3-(4-oxopentyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for ethane;(5Z)-3-(4-oxopentyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for ethane;(5Z)-3-(4-oxopentyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one is CC.CC(=O)CCCN1C(=O)/C(=C/c2cccs2)SC1=S.
What is the InChIKey of ethane;(5Z)-3-(4-oxopentyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
The InChIKey is GGNNLLCQVDOGMT-MKFZHGHUSA-N. The full InChI is InChI=1S/C13H13NO2S3.C2H6/c1-9(15)4-2-6-14-12(16)11(19-13(14)17)8-10-5-3-7-18-10;1-2/h3,5,7-8H,2,4,6H2,1H3;1-2H3/b11-8-;.
What are the key properties of ethane;(5Z)-3-(4-oxopentyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
ethane;(5Z)-3-(4-oxopentyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 341.52 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(5Z)-3-(4-oxopentyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 91058367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).