3-ethyl-5-[(4-methylpiperazin-4-ium-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C11H18N3OS2+ — CID 7010255

IUPAC3-ethyl-5-[(4-methylpiperazin-4-ium-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=CN2CC[NH+](C)CC2)SC1=S
InChIInChI=1S/C11H17N3OS2/c1-3-14-10(15)9(17-11(14)16)8-13-6-4-12(2)5-7-13/h8H,3-7H2,1-2H3/p+1
InChIKeyKBEYYNMHHDIIHQ-UHFFFAOYSA-O
MW272.42 g/mol
LogP-0.46
Rot. Bonds2

About 3-ethyl-5-[(4-methylpiperazin-4-ium-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-ethyl-5-[(4-methylpiperazin-4-ium-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 7010255) has the molecular formula C11H18N3OS2+ and a molecular weight of 272.42 g/mol. Its IUPAC name is 3-ethyl-5-[(4-methylpiperazin-4-ium-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-ethyl-5-[(4-methylpiperazin-4-ium-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID7010255
Molecular FormulaC11H18N3OS2+
Molecular Weight272.42 g/mol
Exact Mass272.09
IUPAC Name3-ethyl-5-[(4-methylpiperazin-4-ium-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=CN2CC[NH+](C)CC2)SC1=S
InChIInChI=1S/C11H17N3OS2/c1-3-14-10(15)9(17-11(14)16)8-13-6-4-12(2)5-7-13/h8H,3-7H2,1-2H3/p+1
InChIKeyKBEYYNMHHDIIHQ-UHFFFAOYSA-O
XLogP-0.46
TPSA27.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

3-ethyl-5-(morpholin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3786520
ethane;(5E)-3-ethyl-5-ethylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 143798056
(5E)-5-(2,3-dihydroindol-1-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2004898
(5E)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22301063
(5E)-3-ethyl-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252231
methyl (2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetate
CID 139237263
3-ethyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350634
11-[5-[(4-ethoxycarbonylpiperazin-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 71965372
(5Z)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2306337
5-[2-(1,3-dimethylbenzimidazol-2-ylidene)ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 76662131
(5E)-3-ethyl-5-[(2E)-2-(3-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 24871094
5-[(4-bromophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350429

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[(4-methylpiperazin-4-ium-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-ethyl-5-[(4-methylpiperazin-4-ium-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 7010255) is 3-ethyl-5-[(4-methylpiperazin-4-ium-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-ethyl-5-[(4-methylpiperazin-4-ium-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-ethyl-5-[(4-methylpiperazin-4-ium-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)C(=CN2CC[NH+](C)CC2)SC1=S.
What is the InChIKey of 3-ethyl-5-[(4-methylpiperazin-4-ium-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KBEYYNMHHDIIHQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H17N3OS2/c1-3-14-10(15)9(17-11(14)16)8-13-6-4-12(2)5-7-13/h8H,3-7H2,1-2H3/p+1.
What are the key properties of 3-ethyl-5-[(4-methylpiperazin-4-ium-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-ethyl-5-[(4-methylpiperazin-4-ium-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 272.42 g/mol, XLogP of -0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[(4-methylpiperazin-4-ium-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 7010255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).