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

C21H19N5O3S — CID 71471788

IUPAC(5Z)-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(Nc3ccc(/C=C4\SC(=O)NC4=O)cc3)nc12
InChIInChI=1S/C21H19N5O3S/c1-21(2,3)17(27)13-9-22-18-16(13)25-15(10-23-18)24-12-6-4-11(5-7-12)8-14-19(28)26-20(29)30-14/h4-10H,1-3H3,(H,22,23)(H,24,25)(H,26,28,29)/b14-8-
InChIKeyZEKMHJMIMRPSOF-ZSOIEALJSA-N
MW421.48 g/mol
LogP4.25
Rot. Bonds4

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

(5Z)-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 71471788) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is (5Z)-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-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]-1,3-thiazolidine-2,4-dione
PubChem CID71471788
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Name(5Z)-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(Nc3ccc(/C=C4\SC(=O)NC4=O)cc3)nc12
InChIInChI=1S/C21H19N5O3S/c1-21(2,3)17(27)13-9-22-18-16(13)25-15(10-23-18)24-12-6-4-11(5-7-12)8-14-19(28)26-20(29)30-14/h4-10H,1-3H3,(H,22,23)(H,24,25)(H,26,28,29)/b14-8-
InChIKeyZEKMHJMIMRPSOF-ZSOIEALJSA-N
XLogP4.25
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.25
H-Bond Donors ≤ 53
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]-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]-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]-1,3-thiazolidine-2,4-dione (CID 71471788) is (5Z)-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-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]-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]-1,3-thiazolidine-2,4-dione is CC(C)(C)C(=O)c1c[nH]c2ncc(Nc3ccc(/C=C4\SC(=O)NC4=O)cc3)nc12.
What is the InChIKey of (5Z)-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is ZEKMHJMIMRPSOF-ZSOIEALJSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-21(2,3)17(27)13-9-22-18-16(13)25-15(10-23-18)24-12-6-4-11(5-7-12)8-14-19(28)26-20(29)30-14/h4-10H,1-3H3,(H,22,23)(H,24,25)(H,26,28,29)/b14-8-.
What are the key properties of (5Z)-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 421.48 g/mol, XLogP of 4.25, 4 rotatable bonds, 3 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]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 71471788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).