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

C16H13ClN2OS2 — CID 2187599

IUPAC(5E)-5-[(4-chlorophenyl)methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(C)n1N1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S
InChIInChI=1S/C16H13ClN2OS2/c1-10-3-4-11(2)18(10)19-15(20)14(22-16(19)21)9-12-5-7-13(17)8-6-12/h3-9H,1-2H3/b14-9+
InChIKeyJCBBOXRTFPEZBJ-NTEUORMPSA-N
MW348.88 g/mol
LogP4.30
Rot. Bonds2

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

(5E)-5-[(4-chlorophenyl)methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2187599) has the molecular formula C16H13ClN2OS2 and a molecular weight of 348.88 g/mol. Its IUPAC name is (5E)-5-[(4-chlorophenyl)methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-chlorophenyl)methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2187599
Molecular FormulaC16H13ClN2OS2
Molecular Weight348.88 g/mol
Exact Mass348.02
IUPAC Name(5E)-5-[(4-chlorophenyl)methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(C)n1N1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S
InChIInChI=1S/C16H13ClN2OS2/c1-10-3-4-11(2)18(10)19-15(20)14(22-16(19)21)9-12-5-7-13(17)8-6-12/h3-9H,1-2H3/b14-9+
InChIKeyJCBBOXRTFPEZBJ-NTEUORMPSA-N
XLogP4.30
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 54.30
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 (5E)-5-[(4-chlorophenyl)methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(4-chlorophenyl)methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2187599) is (5E)-5-[(4-chlorophenyl)methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-chlorophenyl)methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-chlorophenyl)methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(C)n1N1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S.
What is the InChIKey of (5E)-5-[(4-chlorophenyl)methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JCBBOXRTFPEZBJ-NTEUORMPSA-N. The full InChI is InChI=1S/C16H13ClN2OS2/c1-10-3-4-11(2)18(10)19-15(20)14(22-16(19)21)9-12-5-7-13(17)8-6-12/h3-9H,1-2H3/b14-9+.
What are the key properties of (5E)-5-[(4-chlorophenyl)methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(4-chlorophenyl)methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 348.88 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-chlorophenyl)methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2187599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).