(5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C15H15NO2S2 — CID 88545686

IUPAC(5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccco2)SC(=S)N1C1CC2CCC1C2
InChIInChI=1S/C15H15NO2S2/c17-14-13(8-11-2-1-5-18-11)20-15(19)16(14)12-7-9-3-4-10(12)6-9/h1-2,5,8-10,12H,3-4,6-7H2/b13-8+
InChIKeyACSRVKVNNVHTRL-MDWZMJQESA-N
MW305.42 g/mol
LogP3.67
Rot. Bonds2

About (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 88545686) has the molecular formula C15H15NO2S2 and a molecular weight of 305.42 g/mol. Its IUPAC name is (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID88545686
Molecular FormulaC15H15NO2S2
Molecular Weight305.42 g/mol
Exact Mass305.05
IUPAC Name(5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccco2)SC(=S)N1C1CC2CCC1C2
InChIInChI=1S/C15H15NO2S2/c17-14-13(8-11-2-1-5-18-11)20-15(19)16(14)12-7-9-3-4-10(12)6-9/h1-2,5,8-10,12H,3-4,6-7H2/b13-8+
InChIKeyACSRVKVNNVHTRL-MDWZMJQESA-N
XLogP3.67
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.67
H-Bond Donors ≤ 50
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

(5Z)-5-benzylidene-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 89491435
(5Z)-5-[[5-(4-aminophenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 89491295
(5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3,4-difluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87452299
(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-methoxy-2,5-dimethylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 89491284
3-(1,1-dihydroxythiolan-3-yl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 173115537
(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3,5-bis(4-chlorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 89491568
3-(2-bicyclo[2.2.1]heptanyl)-5-[[4-(3-methoxy-2,5-dimethylphenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 123932580
(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[4-(6-ethoxy-2,3-difluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 89485305
(2S)-2-[[5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxybenzoyl]amino]propanoic acid
CID 88875696
2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1201117
5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxy-N-(3-methylbutyl)benzamide
CID 89491338
(5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(5-hydroxypentyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 89486466

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 88545686) is (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccco2)SC(=S)N1C1CC2CCC1C2.
What is the InChIKey of (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ACSRVKVNNVHTRL-MDWZMJQESA-N. The full InChI is InChI=1S/C15H15NO2S2/c17-14-13(8-11-2-1-5-18-11)20-15(19)16(14)12-7-9-3-4-10(12)6-9/h1-2,5,8-10,12H,3-4,6-7H2/b13-8+.
What are the key properties of (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 305.42 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 88545686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).