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

C16H16N2O5S2 — CID 41029220

IUPAC(2R)-1-[2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCCN1C(=O)CN1C(=O)/C(=C/c2ccco2)SC1=S
InChIInChI=1S/C16H16N2O5S2/c19-13(17-6-2-1-5-11(17)15(21)22)9-18-14(20)12(25-16(18)24)8-10-4-3-7-23-10/h3-4,7-8,11H,1-2,5-6,9H2,(H,21,22)/b12-8-/t11-/m1/s1
InChIKeyRSETXHGXLVXSOW-HQQGHWSLSA-N
MW380.45 g/mol
LogP1.95
Rot. Bonds4

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

(2R)-1-[2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid (PubChem CID 41029220) has the molecular formula C16H16N2O5S2 and a molecular weight of 380.45 g/mol. Its IUPAC name is (2R)-1-[2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid
PubChem CID41029220
Molecular FormulaC16H16N2O5S2
Molecular Weight380.45 g/mol
Exact Mass380.05
IUPAC Name(2R)-1-[2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCCN1C(=O)CN1C(=O)/C(=C/c2ccco2)SC1=S
InChIInChI=1S/C16H16N2O5S2/c19-13(17-6-2-1-5-11(17)15(21)22)9-18-14(20)12(25-16(18)24)8-10-4-3-7-23-10/h3-4,7-8,11H,1-2,5-6,9H2,(H,21,22)/b12-8-/t11-/m1/s1
InChIKeyRSETXHGXLVXSOW-HQQGHWSLSA-N
XLogP1.95
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.95
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

1-[2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid
CID 4972503
(2S)-1-[3-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperidine-2-carboxylate
CID 7645285
1-[2-[5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid
CID 4870815
2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1201117
cyclohexyl 2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2793259
5-(furan-2-ylmethylidene)-3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4899514
1-[4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperidine-4-carboxylic acid
CID 4973020
(5Z)-5-(furan-2-ylmethylidene)-3-[3-oxo-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40902154
5-(furan-2-ylmethylidene)-3-[4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4893994
(5Z)-5-(furan-2-ylmethylidene)-3-[2-oxo-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
CID 7640657
(5Z)-5-(furan-2-ylmethylidene)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50739824
1-[4-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperidine-2-carboxylic acid
CID 4970434

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid (CID 41029220) is (2R)-1-[2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid is O=C(O)[C@H]1CCCCN1C(=O)CN1C(=O)/C(=C/c2ccco2)SC1=S.
What is the InChIKey of (2R)-1-[2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid?
The InChIKey is RSETXHGXLVXSOW-HQQGHWSLSA-N. The full InChI is InChI=1S/C16H16N2O5S2/c19-13(17-6-2-1-5-11(17)15(21)22)9-18-14(20)12(25-16(18)24)8-10-4-3-7-23-10/h3-4,7-8,11H,1-2,5-6,9H2,(H,21,22)/b12-8-/t11-/m1/s1.
What are the key properties of (2R)-1-[2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid?
(2R)-1-[2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid has a molecular weight of 380.45 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 41029220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).