(5Z)-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione

C23H23N5O3S — CID 71471981

IUPAC(5Z)-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)S/C(=C\c2ccc(Nc3cnc4[nH]cc(C(=O)C(C)(C)C)c4n3)cc2)C1=O
InChIInChI=1S/C23H23N5O3S/c1-5-28-21(30)16(32-22(28)31)10-13-6-8-14(9-7-13)26-17-12-25-20-18(27-17)15(11-24-20)19(29)23(2,3)4/h6-12H,5H2,1-4H3,(H,24,25)(H,26,27)/b16-10-
InChIKeyWWWYKSFVWVMVJA-YBEGLDIGSA-N
MW449.54 g/mol
LogP4.99
Rot. Bonds5

About (5Z)-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione (PubChem CID 71471981) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is (5Z)-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
PubChem CID71471981
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name(5Z)-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)S/C(=C\c2ccc(Nc3cnc4[nH]cc(C(=O)C(C)(C)C)c4n3)cc2)C1=O
InChIInChI=1S/C23H23N5O3S/c1-5-28-21(30)16(32-22(28)31)10-13-6-8-14(9-7-13)26-17-12-25-20-18(27-17)15(11-24-20)19(29)23(2,3)4/h6-12H,5H2,1-4H3,(H,24,25)(H,26,27)/b16-10-
InChIKeyWWWYKSFVWVMVJA-YBEGLDIGSA-N
XLogP4.99
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5Z)-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione (CID 71471981) is (5Z)-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione is CCN1C(=O)S/C(=C\c2ccc(Nc3cnc4[nH]cc(C(=O)C(C)(C)C)c4n3)cc2)C1=O.
What is the InChIKey of (5Z)-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
The InChIKey is WWWYKSFVWVMVJA-YBEGLDIGSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-5-28-21(30)16(32-22(28)31)10-13-6-8-14(9-7-13)26-17-12-25-20-18(27-17)15(11-24-20)19(29)23(2,3)4/h6-12H,5H2,1-4H3,(H,24,25)(H,26,27)/b16-10-.
What are the key properties of (5Z)-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione has a molecular weight of 449.54 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 71471981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).