(3E)-3-benzylidene-1,1-dimethyl-[1,3]thiazolo[4,3-b]quinazolin-9-one

C19H16N2OS — CID 50990378

IUPAC(3E)-3-benzylidene-1,1-dimethyl-[1,3]thiazolo[4,3-b]quinazolin-9-one
SMILESCC1(C)S/C(=C/c2ccccc2)c2nc3ccccc3c(=O)n21
InChIInChI=1S/C19H16N2OS/c1-19(2)21-17(16(23-19)12-13-8-4-3-5-9-13)20-15-11-7-6-10-14(15)18(21)22/h3-12H,1-2H3/b16-12+
InChIKeyLJAGJOWIAKVJQL-FOWTUZBSSA-N
MW320.42 g/mol
LogP4.33
Rot. Bonds1

About (3E)-3-benzylidene-1,1-dimethyl-[1,3]thiazolo[4,3-b]quinazolin-9-one

(3E)-3-benzylidene-1,1-dimethyl-[1,3]thiazolo[4,3-b]quinazolin-9-one (PubChem CID 50990378) has the molecular formula C19H16N2OS and a molecular weight of 320.42 g/mol. Its IUPAC name is (3E)-3-benzylidene-1,1-dimethyl-[1,3]thiazolo[4,3-b]quinazolin-9-one.

Molecular Properties

Compound Name(3E)-3-benzylidene-1,1-dimethyl-[1,3]thiazolo[4,3-b]quinazolin-9-one
PubChem CID50990378
Molecular FormulaC19H16N2OS
Molecular Weight320.42 g/mol
Exact Mass320.10
IUPAC Name(3E)-3-benzylidene-1,1-dimethyl-[1,3]thiazolo[4,3-b]quinazolin-9-one
SMILESCC1(C)S/C(=C/c2ccccc2)c2nc3ccccc3c(=O)n21
InChIInChI=1S/C19H16N2OS/c1-19(2)21-17(16(23-19)12-13-8-4-3-5-9-13)20-15-11-7-6-10-14(15)18(21)22/h3-12H,1-2H3/b16-12+
InChIKeyLJAGJOWIAKVJQL-FOWTUZBSSA-N
XLogP4.33
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-benzylidene-1,1-dimethyl-[1,3]thiazolo[4,3-b]quinazolin-9-one?
The IUPAC name of (3E)-3-benzylidene-1,1-dimethyl-[1,3]thiazolo[4,3-b]quinazolin-9-one (CID 50990378) is (3E)-3-benzylidene-1,1-dimethyl-[1,3]thiazolo[4,3-b]quinazolin-9-one.
What is the SMILES notation for (3E)-3-benzylidene-1,1-dimethyl-[1,3]thiazolo[4,3-b]quinazolin-9-one?
The canonical SMILES for (3E)-3-benzylidene-1,1-dimethyl-[1,3]thiazolo[4,3-b]quinazolin-9-one is CC1(C)S/C(=C/c2ccccc2)c2nc3ccccc3c(=O)n21.
What is the InChIKey of (3E)-3-benzylidene-1,1-dimethyl-[1,3]thiazolo[4,3-b]quinazolin-9-one?
The InChIKey is LJAGJOWIAKVJQL-FOWTUZBSSA-N. The full InChI is InChI=1S/C19H16N2OS/c1-19(2)21-17(16(23-19)12-13-8-4-3-5-9-13)20-15-11-7-6-10-14(15)18(21)22/h3-12H,1-2H3/b16-12+.
What are the key properties of (3E)-3-benzylidene-1,1-dimethyl-[1,3]thiazolo[4,3-b]quinazolin-9-one?
(3E)-3-benzylidene-1,1-dimethyl-[1,3]thiazolo[4,3-b]quinazolin-9-one has a molecular weight of 320.42 g/mol, XLogP of 4.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-benzylidene-1,1-dimethyl-[1,3]thiazolo[4,3-b]quinazolin-9-one is sourced from PubChem (CID 50990378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).