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

C23H23ClN4O3S — CID 173003299

About 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

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 (PubChem CID 173003299) has the molecular formula C23H23ClN4O3S and a molecular weight of 470.98 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 173003299
• Molecular Formula: C23H23ClN4O3S
• Molecular Weight: 470.98 g/mol
• Exact Mass: 470.12
• IUPAC Name: 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
• SMILES: Cl.O=C1Nc2ccc(CN3C(=O)CSC3=O)cc2C1=Cc1cc(CN2CC3C[C@@H]3C2)c[nH]1
• InChI: InChI=1S/C23H22N4O3S.ClH/c28-21-12-31-23(30)27(21)9-13-1-2-20-18(4-13)19(22(29)25-20)6-17-3-14(7-24-17)8-26-10-15-5-16(15)11-26;/h1-4,6-7,15-16,24H,5,8-12H2,(H,25,29);1H/t15-,16?;/m1./s1
• InChIKey: TVHODINTLLEIDA-PGZQCDFOSA-N
• XLogP: 3.58
• TPSA: 85.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.98
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cl.O=C1Nc2ccc(CN3C(=O)CSC3=O)cc2C1=Cc1cc(CN2CC3C[C@@H]3C2)c[nH]1.

What is the InChIKey of 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?

The InChIKey is TVHODINTLLEIDA-PGZQCDFOSA-N. The full InChI is InChI=1S/C23H22N4O3S.ClH/c28-21-12-31-23(30)27(21)9-13-1-2-20-18(4-13)19(22(29)25-20)6-17-3-14(7-24-17)8-26-10-15-5-16(15)11-26;/h1-4,6-7,15-16,24H,5,8-12H2,(H,25,29);1H/t15-,16?;/m1./s1.

What are the key properties of 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?

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 has a molecular weight of 470.98 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 173003299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).