1-[4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperidine-4-carboxylic acid

C18H20N2O5S2 — CID 4973020

IUPAC1-[4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CCCN2C(=O)C(=Cc3ccco3)SC2=S)CC1
InChIInChI=1S/C18H20N2O5S2/c21-15(19-8-5-12(6-9-19)17(23)24)4-1-7-20-16(22)14(27-18(20)26)11-13-3-2-10-25-13/h2-3,10-12H,1,4-9H2,(H,23,24)
InChIKeySNSPUSJAQXZXPO-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.58
Rot. Bonds6

About 1-[4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperidine-4-carboxylic acid

1-[4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperidine-4-carboxylic acid (PubChem CID 4973020) has the molecular formula C18H20N2O5S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 1-[4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperidine-4-carboxylic acid
PubChem CID4973020
Molecular FormulaC18H20N2O5S2
Molecular Weight408.50 g/mol
Exact Mass408.08
IUPAC Name1-[4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CCCN2C(=O)C(=Cc3ccco3)SC2=S)CC1
InChIInChI=1S/C18H20N2O5S2/c21-15(19-8-5-12(6-9-19)17(23)24)4-1-7-20-16(22)14(27-18(20)26)11-13-3-2-10-25-13/h2-3,10-12H,1,4-9H2,(H,23,24)
InChIKeySNSPUSJAQXZXPO-UHFFFAOYSA-N
XLogP2.58
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
5-(furan-2-ylmethylidene)-3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4899514
5-(furan-2-ylmethylidene)-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7157797
10-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429325
(2R)-1-[2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid
CID 41029220
5-(furan-2-ylmethylidene)-3-[4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4893994
2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1201117
N'-[4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
CID 6204352
(2S)-1-[3-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperidine-2-carboxylate
CID 7645285
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
4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4S)-4-hydroxythiolan-3-yl]butanamide
CID 51825077
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 56730807

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperidine-4-carboxylic acid (CID 4973020) is 1-[4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)CCCN2C(=O)C(=Cc3ccco3)SC2=S)CC1.
What is the InChIKey of 1-[4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperidine-4-carboxylic acid?
The InChIKey is SNSPUSJAQXZXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S2/c21-15(19-8-5-12(6-9-19)17(23)24)4-1-7-20-16(22)14(27-18(20)26)11-13-3-2-10-25-13/h2-3,10-12H,1,4-9H2,(H,23,24).
What are the key properties of 1-[4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperidine-4-carboxylic acid?
1-[4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperidine-4-carboxylic acid has a molecular weight of 408.50 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4973020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).