5-(furan-2-ylmethylidene)-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C16H20N3O3S2+ — CID 7157797

IUPAC5-(furan-2-ylmethylidene)-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC[NH+]1CCN(C(=O)CCN2C(=O)C(=Cc3ccco3)SC2=S)CC1
InChIInChI=1S/C16H19N3O3S2/c1-17-6-8-18(9-7-17)14(20)4-5-19-15(21)13(24-16(19)23)11-12-3-2-10-22-12/h2-3,10-11H,4-9H2,1H3/p+1
InChIKeyVEEQHKSVLCXITO-UHFFFAOYSA-O
MW366.49 g/mol
LogP0.23
Rot. Bonds4

About 5-(furan-2-ylmethylidene)-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one

5-(furan-2-ylmethylidene)-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 7157797) has the molecular formula C16H20N3O3S2+ and a molecular weight of 366.49 g/mol. Its IUPAC name is 5-(furan-2-ylmethylidene)-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-(furan-2-ylmethylidene)-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID7157797
Molecular FormulaC16H20N3O3S2+
Molecular Weight366.49 g/mol
Exact Mass366.09
IUPAC Name5-(furan-2-ylmethylidene)-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC[NH+]1CCN(C(=O)CCN2C(=O)C(=Cc3ccco3)SC2=S)CC1
InChIInChI=1S/C16H19N3O3S2/c1-17-6-8-18(9-7-17)14(20)4-5-19-15(21)13(24-16(19)23)11-12-3-2-10-22-12/h2-3,10-11H,4-9H2,1H3/p+1
InChIKeyVEEQHKSVLCXITO-UHFFFAOYSA-O
XLogP0.23
TPSA58.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 50.23
H-Bond Donors ≤ 51
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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Related Compounds

5-(furan-2-ylmethylidene)-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4759920
3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]propanehydrazide
CID 4759896
1-[4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperidine-4-carboxylic acid
CID 4973020
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2275661
2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1201117
(2S)-1-[3-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperidine-2-carboxylate
CID 7645285
10-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429325
3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 4759775
3-[3-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid
CID 16629920
(5Z)-5-(furan-2-ylmethylidene)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50739824
5-[(4-chlorophenyl)methylidene]-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-1,3-thiazolidine-2,4-dione
CID 3274580
(5Z)-5-[(4-methylphenyl)methylidene]-3-[3-[4-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazin-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6072651

Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-ylmethylidene)-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-(furan-2-ylmethylidene)-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 7157797) is 5-(furan-2-ylmethylidene)-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-(furan-2-ylmethylidene)-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-(furan-2-ylmethylidene)-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one is C[NH+]1CCN(C(=O)CCN2C(=O)C(=Cc3ccco3)SC2=S)CC1.
What is the InChIKey of 5-(furan-2-ylmethylidene)-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VEEQHKSVLCXITO-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19N3O3S2/c1-17-6-8-18(9-7-17)14(20)4-5-19-15(21)13(24-16(19)23)11-12-3-2-10-22-12/h2-3,10-11H,4-9H2,1H3/p+1.
What are the key properties of 5-(furan-2-ylmethylidene)-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-(furan-2-ylmethylidene)-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 366.49 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-ylmethylidene)-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 7157797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).