5-(ethylsulfanylmethylidene)-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione;hydrochloride

C17H20ClN3O2S3 — CID 73472911

IUPAC5-(ethylsulfanylmethylidene)-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCCSC=C1SC(=O)N(CCCCSc2cccc3nccn23)C1=O.Cl
InChIInChI=1S/C17H19N3O2S3.ClH/c1-2-23-12-13-16(21)20(17(22)25-13)9-3-4-11-24-15-7-5-6-14-18-8-10-19(14)15;/h5-8,10,12H,2-4,9,11H2,1H3;1H
InChIKeyLWPKFEAVLANQKT-UHFFFAOYSA-N
MW430.02 g/mol
LogP4.92
Rot. Bonds8

About 5-(ethylsulfanylmethylidene)-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione;hydrochloride

5-(ethylsulfanylmethylidene)-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione;hydrochloride (PubChem CID 73472911) has the molecular formula C17H20ClN3O2S3 and a molecular weight of 430.02 g/mol. Its IUPAC name is 5-(ethylsulfanylmethylidene)-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name5-(ethylsulfanylmethylidene)-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione;hydrochloride
PubChem CID73472911
Molecular FormulaC17H20ClN3O2S3
Molecular Weight430.02 g/mol
Exact Mass429.04
IUPAC Name5-(ethylsulfanylmethylidene)-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCCSC=C1SC(=O)N(CCCCSc2cccc3nccn23)C1=O.Cl
InChIInChI=1S/C17H19N3O2S3.ClH/c1-2-23-12-13-16(21)20(17(22)25-13)9-3-4-11-24-15-7-5-6-14-18-8-10-19(14)15;/h5-8,10,12H,2-4,9,11H2,1H3;1H
InChIKeyLWPKFEAVLANQKT-UHFFFAOYSA-N
XLogP4.92
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.02
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-hexylidene-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione;hydrochloride
CID 18936705
3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-5-(pyridin-2-ylmethylidene)-1,3-thiazolidine-2,4-dione;hydrochloride
CID 86753350
(5Z)-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-5-(piperidin-1-ylmethylidene)-1,3-thiazolidine-2,4-dione;dihydrochloride
CID 18936883
3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 57227886
5-butylidene-3-(2-imidazo[1,2-a]pyridin-5-ylsulfanylethyl)-1,3-thiazolidine-2,4-dione
CID 57121133
(5Z)-5-ethylidene-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-oxazolidine-2,4-dione;hydrochloride
CID 70202595
(5E)-5-butylidene-3-(imidazo[1,2-a]pyridin-5-ylsulfanylmethyl)-1,3-thiazolidine-2,4-dione
CID 18936822
5-butylidene-3-(imidazo[1,2-a]pyridin-5-ylsulfanylmethyl)-1,3-thiazolidine-2,4-dione
CID 57289462
5-butylidene-3-(4-imidazo[1,2-c]pyrimidin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione
CID 57015719
3-[4-(3-bromoimidazo[1,2-a]pyridin-5-yl)sulfanylbutyl]-5-butylidene-1,3-thiazolidine-2,4-dione;hydrochloride
CID 73472890
(5Z)-5-[(4-chlorophenyl)methylidene]-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-oxazolidine-2,4-dione;hydrochloride
CID 18936649
5-butylidene-3-[4-[3-[(dimethylamino)methyl]imidazo[1,2-a]pyridin-5-yl]sulfanylbutyl]-1,3-thiazolidine-2,4-dione;dihydrochloride
CID 73472906

Frequently Asked Questions

What is the IUPAC name of 5-(ethylsulfanylmethylidene)-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione;hydrochloride?
The IUPAC name of 5-(ethylsulfanylmethylidene)-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione;hydrochloride (CID 73472911) is 5-(ethylsulfanylmethylidene)-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione;hydrochloride.
What is the SMILES notation for 5-(ethylsulfanylmethylidene)-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione;hydrochloride?
The canonical SMILES for 5-(ethylsulfanylmethylidene)-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione;hydrochloride is CCSC=C1SC(=O)N(CCCCSc2cccc3nccn23)C1=O.Cl.
What is the InChIKey of 5-(ethylsulfanylmethylidene)-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione;hydrochloride?
The InChIKey is LWPKFEAVLANQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S3.ClH/c1-2-23-12-13-16(21)20(17(22)25-13)9-3-4-11-24-15-7-5-6-14-18-8-10-19(14)15;/h5-8,10,12H,2-4,9,11H2,1H3;1H.
What are the key properties of 5-(ethylsulfanylmethylidene)-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione;hydrochloride?
5-(ethylsulfanylmethylidene)-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione;hydrochloride has a molecular weight of 430.02 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethylsulfanylmethylidene)-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione;hydrochloride is sourced from PubChem (CID 73472911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).