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

C16H13ClN2OS2 — CID 1365800

IUPAC(5E)-5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cc(/C=C2/SC(=S)NC2=O)c(C)n1-c1cccc(Cl)c1
InChIInChI=1S/C16H13ClN2OS2/c1-9-6-11(7-14-15(20)18-16(21)22-14)10(2)19(9)13-5-3-4-12(17)8-13/h3-8H,1-2H3,(H,18,20,21)/b14-7+
InChIKeyUPOGZXABQLMYAM-VGOFMYFVSA-N
MW348.88 g/mol
LogP4.24
Rot. Bonds2

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

(5E)-5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1365800) has the molecular formula C16H13ClN2OS2 and a molecular weight of 348.88 g/mol. Its IUPAC name is (5E)-5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1365800
Molecular FormulaC16H13ClN2OS2
Molecular Weight348.88 g/mol
Exact Mass348.02
IUPAC Name(5E)-5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cc(/C=C2/SC(=S)NC2=O)c(C)n1-c1cccc(Cl)c1
InChIInChI=1S/C16H13ClN2OS2/c1-9-6-11(7-14-15(20)18-16(21)22-14)10(2)19(9)13-5-3-4-12(17)8-13/h3-8H,1-2H3,(H,18,20,21)/b14-7+
InChIKeyUPOGZXABQLMYAM-VGOFMYFVSA-N
XLogP4.24
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', '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 (5E)-5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1365800) is (5E)-5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cc(/C=C2/SC(=S)NC2=O)c(C)n1-c1cccc(Cl)c1.
What is the InChIKey of (5E)-5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is UPOGZXABQLMYAM-VGOFMYFVSA-N. The full InChI is InChI=1S/C16H13ClN2OS2/c1-9-6-11(7-14-15(20)18-16(21)22-14)10(2)19(9)13-5-3-4-12(17)8-13/h3-8H,1-2H3,(H,18,20,21)/b14-7+.
What are the key properties of (5E)-5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 348.88 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1365800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).