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

C11H12N2OS2 — CID 1370241

IUPAC(5Z)-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1cc(/C=C2\SC(=S)NC2=O)c(C)n1C
InChIInChI=1S/C11H12N2OS2/c1-6-4-8(7(2)13(6)3)5-9-10(14)12-11(15)16-9/h4-5H,1-3H3,(H,12,14,15)/b9-5-
InChIKeyQQBRLUFHGDSFAQ-UITAMQMPSA-N
MW252.36 g/mol
LogP2.13
Rot. Bonds1

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

(5Z)-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 1370241) has the molecular formula C11H12N2OS2 and a molecular weight of 252.36 g/mol. Its IUPAC name is (5Z)-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
PubChem CID1370241
Molecular FormulaC11H12N2OS2
Molecular Weight252.36 g/mol
Exact Mass252.04
IUPAC Name(5Z)-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1cc(/C=C2\SC(=S)NC2=O)c(C)n1C
InChIInChI=1S/C11H12N2OS2/c1-6-4-8(7(2)13(6)3)5-9-10(14)12-11(15)16-9/h4-5H,1-3H3,(H,12,14,15)/b9-5-
InChIKeyQQBRLUFHGDSFAQ-UITAMQMPSA-N
XLogP2.13
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
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)-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one (CID 1370241) is (5Z)-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one is Cc1cc(/C=C2\SC(=S)NC2=O)c(C)n1C.
What is the InChIKey of (5Z)-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is QQBRLUFHGDSFAQ-UITAMQMPSA-N. The full InChI is InChI=1S/C11H12N2OS2/c1-6-4-8(7(2)13(6)3)5-9-10(14)12-11(15)16-9/h4-5H,1-3H3,(H,12,14,15)/b9-5-.
What are the key properties of (5Z)-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 252.36 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 1370241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).