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

C15H11ClN2OS2 — CID 126022054

IUPAC(5E)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(-n2cccc2/C=C2/SC(=S)NC2=O)cc1Cl
InChIInChI=1S/C15H11ClN2OS2/c1-9-4-5-11(7-12(9)16)18-6-2-3-10(18)8-13-14(19)17-15(20)21-13/h2-8H,1H3,(H,17,19,20)/b13-8+
InChIKeyRFHGPDARBWEUOO-MDWZMJQESA-N
MW334.85 g/mol
LogP3.93
Rot. Bonds2

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

(5E)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126022054) has the molecular formula C15H11ClN2OS2 and a molecular weight of 334.85 g/mol. Its IUPAC name is (5E)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126022054
Molecular FormulaC15H11ClN2OS2
Molecular Weight334.85 g/mol
Exact Mass334.00
IUPAC Name(5E)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(-n2cccc2/C=C2/SC(=S)NC2=O)cc1Cl
InChIInChI=1S/C15H11ClN2OS2/c1-9-4-5-11(7-12(9)16)18-6-2-3-10(18)8-13-14(19)17-15(20)21-13/h2-8H,1H3,(H,17,19,20)/b13-8+
InChIKeyRFHGPDARBWEUOO-MDWZMJQESA-N
XLogP3.93
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 53.93
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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Related Compounds

5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2902036
(5Z)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1342290
(5E)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 21374488
(5Z)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137047395
5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4273831
(5Z)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137023087
(5E)-2-(2,3-dichlorophenyl)imino-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 137080124
(5E)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1209762
5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 3612986
(5Z)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 6281239
(5E)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1-(2-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126027012
(5E)-1-[4-(1-adamantyl)phenyl]-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126018008

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126022054) is (5E)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(-n2cccc2/C=C2/SC(=S)NC2=O)cc1Cl.
What is the InChIKey of (5E)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is RFHGPDARBWEUOO-MDWZMJQESA-N. The full InChI is InChI=1S/C15H11ClN2OS2/c1-9-4-5-11(7-12(9)16)18-6-2-3-10(18)8-13-14(19)17-15(20)21-13/h2-8H,1H3,(H,17,19,20)/b13-8+.
What are the key properties of (5E)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 334.85 g/mol, XLogP of 3.93, 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-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126022054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).