3-[[(3E)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride

C22H23ClN4O4S — CID 71812212

IUPAC3-[[(3E)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCl.O=C1Nc2ccc(CN3C(=O)CSC3=O)cc2/C1=C\c1cc(CN2CCOCC2)c[nH]1
InChIInChI=1S/C22H22N4O4S.ClH/c27-20-13-31-22(29)26(20)12-14-1-2-19-17(8-14)18(21(28)24-19)9-16-7-15(10-23-16)11-25-3-5-30-6-4-25;/h1-2,7-10,23H,3-6,11-13H2,(H,24,28);1H/b18-9+;
InChIKeyFPSAJUOIYZSJJA-WUBZALIBSA-N
MW474.97 g/mol
LogP2.96
Rot. Bonds5

About 3-[[(3E)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride

3-[[(3E)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride (PubChem CID 71812212) has the molecular formula C22H23ClN4O4S and a molecular weight of 474.97 g/mol. Its IUPAC name is 3-[[(3E)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name3-[[(3E)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
PubChem CID71812212
Molecular FormulaC22H23ClN4O4S
Molecular Weight474.97 g/mol
Exact Mass474.11
IUPAC Name3-[[(3E)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCl.O=C1Nc2ccc(CN3C(=O)CSC3=O)cc2/C1=C\c1cc(CN2CCOCC2)c[nH]1
InChIInChI=1S/C22H22N4O4S.ClH/c27-20-13-31-22(29)26(20)12-14-1-2-19-17(8-14)18(21(28)24-19)9-16-7-15(10-23-16)11-25-3-5-30-6-4-25;/h1-2,7-10,23H,3-6,11-13H2,(H,24,28);1H/b18-9+;
InChIKeyFPSAJUOIYZSJJA-WUBZALIBSA-N
XLogP2.96
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 3-[[(3E)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride with MolForge

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Related Compounds

3-[2-[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]ethyl]-1,3-thiazolidine-2,4-dione
CID 87213967
1-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]pyrrolidine-2,5-dione
CID 66636228
3-[[3-[[4-[[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
CID 173003299
3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-5-propan-2-ylidene-1,3-thiazolidine-2,4-dione
CID 87085701
3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-5-[(2-oxopyrrolidin-1-yl)methyl]-1H-indol-2-one
CID 66636569
[3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-2,4-dioxoimidazolidin-1-yl] methanesulfonate
CID 142741993
5-(4-chlorophenyl)-3-[[3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-oxadiazin-2-one;hydrochloride
CID 66636826
5-(hydroxymethyl)-3-[[4-[(4-methoxypiperidin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 66636334
3-[[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1H-pyrrol-2-yl]methylidene]-5-(hydroxymethyl)-1H-indol-2-one
CID 66764671
3-[2-[3-[[4-[[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]ethyl]-1,3-oxazolidin-2-one;hydrochloride
CID 66636348
3-[[(3Z)-3-[[4-(diethylaminomethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one
CID 66636790
5-(4-chlorophenyl)-3-[[3-[1-[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]ethylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-thiadiazin-2-one
CID 66636363

Frequently Asked Questions

What is the IUPAC name of 3-[[(3E)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride?
The IUPAC name of 3-[[(3E)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride (CID 71812212) is 3-[[(3E)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride.
What is the SMILES notation for 3-[[(3E)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride?
The canonical SMILES for 3-[[(3E)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride is Cl.O=C1Nc2ccc(CN3C(=O)CSC3=O)cc2/C1=C\c1cc(CN2CCOCC2)c[nH]1.
What is the InChIKey of 3-[[(3E)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride?
The InChIKey is FPSAJUOIYZSJJA-WUBZALIBSA-N. The full InChI is InChI=1S/C22H22N4O4S.ClH/c27-20-13-31-22(29)26(20)12-14-1-2-19-17(8-14)18(21(28)24-19)9-16-7-15(10-23-16)11-25-3-5-30-6-4-25;/h1-2,7-10,23H,3-6,11-13H2,(H,24,28);1H/b18-9+;.
What are the key properties of 3-[[(3E)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride?
3-[[(3E)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride has a molecular weight of 474.97 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3E)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride is sourced from PubChem (CID 71812212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).