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

C13H14N2OS2 — CID 1331044

IUPAC(5Z)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cc(/C=C2\SC(=S)NC2=O)c(C)n1C1CC1
InChIInChI=1S/C13H14N2OS2/c1-7-5-9(8(2)15(7)10-3-4-10)6-11-12(16)14-13(17)18-11/h5-6,10H,3-4H2,1-2H3,(H,14,16,17)/b11-6-
InChIKeyLFYRFCRFKSGEMR-WDZFZDKYSA-N
MW278.40 g/mol
LogP2.93
Rot. Bonds2

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

(5Z)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1331044) has the molecular formula C13H14N2OS2 and a molecular weight of 278.40 g/mol. Its IUPAC name is (5Z)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1331044
Molecular FormulaC13H14N2OS2
Molecular Weight278.40 g/mol
Exact Mass278.05
IUPAC Name(5Z)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cc(/C=C2\SC(=S)NC2=O)c(C)n1C1CC1
InChIInChI=1S/C13H14N2OS2/c1-7-5-9(8(2)15(7)10-3-4-10)6-11-12(16)14-13(17)18-11/h5-6,10H,3-4H2,1-2H3,(H,14,16,17)/b11-6-
InChIKeyLFYRFCRFKSGEMR-WDZFZDKYSA-N
XLogP2.93
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.93
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)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1331044) is (5Z)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cc(/C=C2\SC(=S)NC2=O)c(C)n1C1CC1.
What is the InChIKey of (5Z)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LFYRFCRFKSGEMR-WDZFZDKYSA-N. The full InChI is InChI=1S/C13H14N2OS2/c1-7-5-9(8(2)15(7)10-3-4-10)6-11-12(16)14-13(17)18-11/h5-6,10H,3-4H2,1-2H3,(H,14,16,17)/b11-6-.
What are the key properties of (5Z)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 278.40 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1331044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).