(5E)-5-[[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C17H15N5O2S — CID 87310749

IUPAC(5E)-5-[[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESNc1ccc2c(c1)CN(c1nccc(/C=C3/SC(=O)NC3=O)n1)CC2
InChIInChI=1S/C17H15N5O2S/c18-12-2-1-10-4-6-22(9-11(10)7-12)16-19-5-3-13(20-16)8-14-15(23)21-17(24)25-14/h1-3,5,7-8H,4,6,9,18H2,(H,21,23,24)/b14-8+
InChIKeyXPLRXROYNCQKMT-RIYZIHGNSA-N
MW353.41 g/mol
LogP1.95
Rot. Bonds2

About (5E)-5-[[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 87310749) has the molecular formula C17H15N5O2S and a molecular weight of 353.41 g/mol. Its IUPAC name is (5E)-5-[[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID87310749
Molecular FormulaC17H15N5O2S
Molecular Weight353.41 g/mol
Exact Mass353.09
IUPAC Name(5E)-5-[[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESNc1ccc2c(c1)CN(c1nccc(/C=C3/SC(=O)NC3=O)n1)CC2
InChIInChI=1S/C17H15N5O2S/c18-12-2-1-10-4-6-22(9-11(10)7-12)16-19-5-3-13(20-16)8-14-15(23)21-17(24)25-14/h1-3,5,7-8H,4,6,9,18H2,(H,21,23,24)/b14-8+
InChIKeyXPLRXROYNCQKMT-RIYZIHGNSA-N
XLogP1.95
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 (5E)-5-[[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 87310749) is (5E)-5-[[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is Nc1ccc2c(c1)CN(c1nccc(/C=C3/SC(=O)NC3=O)n1)CC2.
What is the InChIKey of (5E)-5-[[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is XPLRXROYNCQKMT-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H15N5O2S/c18-12-2-1-10-4-6-22(9-11(10)7-12)16-19-5-3-13(20-16)8-14-15(23)21-17(24)25-14/h1-3,5,7-8H,4,6,9,18H2,(H,21,23,24)/b14-8+.
What are the key properties of (5E)-5-[[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 353.41 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87310749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).