3-[[6-fluoro-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione

C22H21FN4O4S — CID 86662434

IUPAC3-[[6-fluoro-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1Nc2cc(F)c(CN3C(=O)CSC3=O)cc2C1=Cc1cc(CN2CCOCC2)c[nH]1
InChIInChI=1S/C22H21FN4O4S/c23-18-8-19-16(6-14(18)11-27-20(28)12-32-22(27)30)17(21(29)25-19)7-15-5-13(9-24-15)10-26-1-3-31-4-2-26/h5-9,24H,1-4,10-12H2,(H,25,29)
InChIKeyKSBUDNPUULWUQO-UHFFFAOYSA-N
MW456.50 g/mol
LogP2.67
Rot. Bonds5

About 3-[[6-fluoro-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione

3-[[6-fluoro-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 86662434) has the molecular formula C22H21FN4O4S and a molecular weight of 456.50 g/mol. Its IUPAC name is 3-[[6-fluoro-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[[6-fluoro-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID86662434
Molecular FormulaC22H21FN4O4S
Molecular Weight456.50 g/mol
Exact Mass456.13
IUPAC Name3-[[6-fluoro-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1Nc2cc(F)c(CN3C(=O)CSC3=O)cc2C1=Cc1cc(CN2CCOCC2)c[nH]1
InChIInChI=1S/C22H21FN4O4S/c23-18-8-19-16(6-14(18)11-27-20(28)12-32-22(27)30)17(21(29)25-19)7-15-5-13(9-24-15)10-26-1-3-31-4-2-26/h5-9,24H,1-4,10-12H2,(H,25,29)
InChIKeyKSBUDNPUULWUQO-UHFFFAOYSA-N
XLogP2.67
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.67
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-fluoro-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[[6-fluoro-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione (CID 86662434) is 3-[[6-fluoro-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[[6-fluoro-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[[6-fluoro-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione is O=C1Nc2cc(F)c(CN3C(=O)CSC3=O)cc2C1=Cc1cc(CN2CCOCC2)c[nH]1.
What is the InChIKey of 3-[[6-fluoro-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is KSBUDNPUULWUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O4S/c23-18-8-19-16(6-14(18)11-27-20(28)12-32-22(27)30)17(21(29)25-19)7-15-5-13(9-24-15)10-26-1-3-31-4-2-26/h5-9,24H,1-4,10-12H2,(H,25,29).
What are the key properties of 3-[[6-fluoro-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione?
3-[[6-fluoro-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 456.50 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-fluoro-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 86662434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).