(5R,9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one

C23H20N2OS — CID 2323604

IUPAC(5R,9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
SMILESO=C1CSC2=NC3=C(CCC/C3=C\c3ccccc3)[C@@H](c3ccccc3)N12
InChIInChI=1S/C23H20N2OS/c26-20-15-27-23-24-21-18(14-16-8-3-1-4-9-16)12-7-13-19(21)22(25(20)23)17-10-5-2-6-11-17/h1-6,8-11,14,22H,7,12-13,15H2/b18-14+/t22-/m1/s1
InChIKeyXGROEMAYQGXGMT-OVWUPXBPSA-N
MW372.49 g/mol
LogP5.19
Rot. Bonds2

About (5R,9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one

(5R,9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one (PubChem CID 2323604) has the molecular formula C23H20N2OS and a molecular weight of 372.49 g/mol. Its IUPAC name is (5R,9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one.

Molecular Properties

Compound Name(5R,9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
PubChem CID2323604
Molecular FormulaC23H20N2OS
Molecular Weight372.49 g/mol
Exact Mass372.13
IUPAC Name(5R,9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
SMILESO=C1CSC2=NC3=C(CCC/C3=C\c3ccccc3)[C@@H](c3ccccc3)N12
InChIInChI=1S/C23H20N2OS/c26-20-15-27-23-24-21-18(14-16-8-3-1-4-9-16)12-7-13-19(21)22(25(20)23)17-10-5-2-6-11-17/h1-6,8-11,14,22H,7,12-13,15H2/b18-14+/t22-/m1/s1
InChIKeyXGROEMAYQGXGMT-OVWUPXBPSA-N
XLogP5.19
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.49
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R,9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one?
The IUPAC name of (5R,9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one (CID 2323604) is (5R,9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one.
What is the SMILES notation for (5R,9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one?
The canonical SMILES for (5R,9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one is O=C1CSC2=NC3=C(CCC/C3=C\c3ccccc3)[C@@H](c3ccccc3)N12.
What is the InChIKey of (5R,9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one?
The InChIKey is XGROEMAYQGXGMT-OVWUPXBPSA-N. The full InChI is InChI=1S/C23H20N2OS/c26-20-15-27-23-24-21-18(14-16-8-3-1-4-9-16)12-7-13-19(21)22(25(20)23)17-10-5-2-6-11-17/h1-6,8-11,14,22H,7,12-13,15H2/b18-14+/t22-/m1/s1.
What are the key properties of (5R,9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one?
(5R,9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one has a molecular weight of 372.49 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one is sourced from PubChem (CID 2323604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).