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

C9H8N2OS2 — CID 1331077

IUPAC(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCn1cccc1/C=C1\SC(=S)NC1=O
InChIInChI=1S/C9H8N2OS2/c1-11-4-2-3-6(11)5-7-8(12)10-9(13)14-7/h2-5H,1H3,(H,10,12,13)/b7-5-
InChIKeyXGKKCKXHCWLNFT-ALCCZGGFSA-N
MW224.31 g/mol
LogP1.51
Rot. Bonds1

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

(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1331077) has the molecular formula C9H8N2OS2 and a molecular weight of 224.31 g/mol. Its IUPAC name is (5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1331077
Molecular FormulaC9H8N2OS2
Molecular Weight224.31 g/mol
Exact Mass224.01
IUPAC Name(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCn1cccc1/C=C1\SC(=S)NC1=O
InChIInChI=1S/C9H8N2OS2/c1-11-4-2-3-6(11)5-7-8(12)10-9(13)14-7/h2-5H,1H3,(H,10,12,13)/b7-5-
InChIKeyXGKKCKXHCWLNFT-ALCCZGGFSA-N
XLogP1.51
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 51.51
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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Related Compounds

(Z)-5-(pyridin-2-ylmethylene)thiazolidine-2,4-dione
CID 1204987
5-(2-Pyridylmethylene)rhodanine
CID 1241135
(Z)-5-((1-methyl-1H-pyrrol-2-yl)methylene)-3-(phenylamino)-2-thioxothiazolidin-4-one
CID 1999161
2-thioxo-5-[(1,2,5-trimethyl-1H-pyrrol-3-yl)methylene]-1,3-thiazolidin-4-one
CID 1370241
(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1279053
3-Thiazoleacetic acid, tetrahydro-5-[(1-methyl-1H-pyrrol-2-yl)methylidene]-4-oxo-2-thioxo-
CID 16195154
(5Z)-2-anilino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazol-4-one
CID 135529577
5-(3-Pyridylmethylene)rhodanine
CID 1207357
(5E)-5-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)methylidene]-2-thioxo-1,3-thiazolidin-4-one
CID 1309706
5-[(1-cyclopropyl-2,5-dimethyl-1H-pyrrol-3-yl)methylene]-2-thioxo-1,3-thiazolidin-4-one
CID 1331044
2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 6145722
(5Z)-2-anilino-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-thiazol-4-one
CID 135442071

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1331077) is (5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cn1cccc1/C=C1\SC(=S)NC1=O.
What is the InChIKey of (5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XGKKCKXHCWLNFT-ALCCZGGFSA-N. The full InChI is InChI=1S/C9H8N2OS2/c1-11-4-2-3-6(11)5-7-8(12)10-9(13)14-7/h2-5H,1H3,(H,10,12,13)/b7-5-.
What are the key properties of (5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 224.31 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1331077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).