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

C14H9ClN2OS2 — CID 2902036

IUPAC5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)SC1=Cc1cccn1-c1ccc(Cl)cc1
InChIInChI=1S/C14H9ClN2OS2/c15-9-3-5-10(6-4-9)17-7-1-2-11(17)8-12-13(18)16-14(19)20-12/h1-8H,(H,16,18,19)
InChIKeyXOHZQVBOQYLDNB-UHFFFAOYSA-N
MW320.83 g/mol
LogP3.62
Rot. Bonds2

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

5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2902036) has the molecular formula C14H9ClN2OS2 and a molecular weight of 320.83 g/mol. Its IUPAC name is 5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2902036
Molecular FormulaC14H9ClN2OS2
Molecular Weight320.83 g/mol
Exact Mass319.98
IUPAC Name5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)SC1=Cc1cccn1-c1ccc(Cl)cc1
InChIInChI=1S/C14H9ClN2OS2/c15-9-3-5-10(6-4-9)17-7-1-2-11(17)8-12-13(18)16-14(19)20-12/h1-8H,(H,16,18,19)
InChIKeyXOHZQVBOQYLDNB-UHFFFAOYSA-N
XLogP3.62
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.83
LogP ≤ 53.62
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

(5Z)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1342290
(5E)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126022054
5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4273831
(5E)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 21374488
(5Z)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 2162019
5-[[1-(4-iodophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2901129
(5E)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126073478
(5Z)-5-[(2,5-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6243032
(5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6516566
(5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1238544
(5Z)-2-(3,4-dichlorophenyl)imino-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 137139630
3-(4-chlorophenyl)-5-[[1-(4-iodophenyl)pyrrol-2-yl]methylidene]imidazolidine-2,4-dione
CID 3937131

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2902036) is 5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)SC1=Cc1cccn1-c1ccc(Cl)cc1.
What is the InChIKey of 5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XOHZQVBOQYLDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2OS2/c15-9-3-5-10(6-4-9)17-7-1-2-11(17)8-12-13(18)16-14(19)20-12/h1-8H,(H,16,18,19).
What are the key properties of 5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 320.83 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2902036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).