(5Z)-3-benzyl-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C16H13NO2S2 — CID 1328586

IUPAC(5Z)-3-benzyl-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)o1
InChIInChI=1S/C16H13NO2S2/c1-11-7-8-13(19-11)9-14-15(18)17(16(20)21-14)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3/b14-9-
InChIKeyURBAPBDGZNYFGE-ZROIWOOFSA-N
MW315.42 g/mol
LogP3.99
Rot. Bonds3

About (5Z)-3-benzyl-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-benzyl-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1328586) has the molecular formula C16H13NO2S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-benzyl-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1328586
Molecular FormulaC16H13NO2S2
Molecular Weight315.42 g/mol
Exact Mass315.04
IUPAC Name(5Z)-3-benzyl-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)o1
InChIInChI=1S/C16H13NO2S2/c1-11-7-8-13(19-11)9-14-15(18)17(16(20)21-14)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3/b14-9-
InChIKeyURBAPBDGZNYFGE-ZROIWOOFSA-N
XLogP3.99
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.99
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-benzyl-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-benzyl-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1328586) is (5Z)-3-benzyl-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-benzyl-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-benzyl-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)o1.
What is the InChIKey of (5Z)-3-benzyl-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is URBAPBDGZNYFGE-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H13NO2S2/c1-11-7-8-13(19-11)9-14-15(18)17(16(20)21-14)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3/b14-9-.
What are the key properties of (5Z)-3-benzyl-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-benzyl-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 315.42 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-benzyl-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1328586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).