(5Z)-5-[[4-[4-(4-fluorophenyl)piperidin-1-yl]quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione

C23H19FN4O2S — CID 57469609

IUPAC(5Z)-5-[[4-[4-(4-fluorophenyl)piperidin-1-yl]quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc3ncnc(N4CCC(c5ccc(F)cc5)CC4)c3c2)S1
InChIInChI=1S/C23H19FN4O2S/c24-17-4-2-15(3-5-17)16-7-9-28(10-8-16)21-18-11-14(1-6-19(18)25-13-26-21)12-20-22(29)27-23(30)31-20/h1-6,11-13,16H,7-10H2,(H,27,29,30)/b20-12-
InChIKeyOJWKFHGVIFMQMU-NDENLUEZSA-N
MW434.50 g/mol
LogP4.48
Rot. Bonds3

About (5Z)-5-[[4-[4-(4-fluorophenyl)piperidin-1-yl]quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[4-(4-fluorophenyl)piperidin-1-yl]quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 57469609) has the molecular formula C23H19FN4O2S and a molecular weight of 434.50 g/mol. Its IUPAC name is (5Z)-5-[[4-[4-(4-fluorophenyl)piperidin-1-yl]quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-[4-(4-fluorophenyl)piperidin-1-yl]quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID57469609
Molecular FormulaC23H19FN4O2S
Molecular Weight434.50 g/mol
Exact Mass434.12
IUPAC Name(5Z)-5-[[4-[4-(4-fluorophenyl)piperidin-1-yl]quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc3ncnc(N4CCC(c5ccc(F)cc5)CC4)c3c2)S1
InChIInChI=1S/C23H19FN4O2S/c24-17-4-2-15(3-5-17)16-7-9-28(10-8-16)21-18-11-14(1-6-19(18)25-13-26-21)12-20-22(29)27-23(30)31-20/h1-6,11-13,16H,7-10H2,(H,27,29,30)/b20-12-
InChIKeyOJWKFHGVIFMQMU-NDENLUEZSA-N
XLogP4.48
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.48
H-Bond Donors ≤ 51
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 (5Z)-5-[[4-[4-(4-fluorophenyl)piperidin-1-yl]quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-[4-(4-fluorophenyl)piperidin-1-yl]quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 57469609) is (5Z)-5-[[4-[4-(4-fluorophenyl)piperidin-1-yl]quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-[4-(4-fluorophenyl)piperidin-1-yl]quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-[4-(4-fluorophenyl)piperidin-1-yl]quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccc3ncnc(N4CCC(c5ccc(F)cc5)CC4)c3c2)S1.
What is the InChIKey of (5Z)-5-[[4-[4-(4-fluorophenyl)piperidin-1-yl]quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is OJWKFHGVIFMQMU-NDENLUEZSA-N. The full InChI is InChI=1S/C23H19FN4O2S/c24-17-4-2-15(3-5-17)16-7-9-28(10-8-16)21-18-11-14(1-6-19(18)25-13-26-21)12-20-22(29)27-23(30)31-20/h1-6,11-13,16H,7-10H2,(H,27,29,30)/b20-12-.
What are the key properties of (5Z)-5-[[4-[4-(4-fluorophenyl)piperidin-1-yl]quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-[4-(4-fluorophenyl)piperidin-1-yl]quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 434.50 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[4-(4-fluorophenyl)piperidin-1-yl]quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 57469609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).