(5Z)-5-(furan-2-ylmethylidene)-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H22N2O4S2 — CID 6236919

IUPAC(5Z)-5-(furan-2-ylmethylidene)-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccco2)SC(=S)N1CCC(=O)N1CCCCC1CCO
InChIInChI=1S/C18H22N2O4S2/c21-10-7-13-4-1-2-8-19(13)16(22)6-9-20-17(23)15(26-18(20)25)12-14-5-3-11-24-14/h3,5,11-13,21H,1-2,4,6-10H2/b15-12-
InChIKeyVRYVQMGTNWFMGR-QINSGFPZSA-N
MW394.52 g/mol
LogP2.63
Rot. Bonds6

About (5Z)-5-(furan-2-ylmethylidene)-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-(furan-2-ylmethylidene)-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6236919) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is (5Z)-5-(furan-2-ylmethylidene)-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(furan-2-ylmethylidene)-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6236919
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC Name(5Z)-5-(furan-2-ylmethylidene)-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccco2)SC(=S)N1CCC(=O)N1CCCCC1CCO
InChIInChI=1S/C18H22N2O4S2/c21-10-7-13-4-1-2-8-19(13)16(22)6-9-20-17(23)15(26-18(20)25)12-14-5-3-11-24-14/h3,5,11-13,21H,1-2,4,6-10H2/b15-12-
InChIKeyVRYVQMGTNWFMGR-QINSGFPZSA-N
XLogP2.63
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.63
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(furan-2-ylmethylidene)-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(furan-2-ylmethylidene)-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6236919) is (5Z)-5-(furan-2-ylmethylidene)-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(furan-2-ylmethylidene)-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(furan-2-ylmethylidene)-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccco2)SC(=S)N1CCC(=O)N1CCCCC1CCO.
What is the InChIKey of (5Z)-5-(furan-2-ylmethylidene)-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VRYVQMGTNWFMGR-QINSGFPZSA-N. The full InChI is InChI=1S/C18H22N2O4S2/c21-10-7-13-4-1-2-8-19(13)16(22)6-9-20-17(23)15(26-18(20)25)12-14-5-3-11-24-14/h3,5,11-13,21H,1-2,4,6-10H2/b15-12-.
What are the key properties of (5Z)-5-(furan-2-ylmethylidene)-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-(furan-2-ylmethylidene)-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 394.52 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(furan-2-ylmethylidene)-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6236919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).