6-bromo-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one

C14H12BrN3OS — CID 38916340

IUPAC6-bromo-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one
SMILESCCc1nc(Cn2cnc3ccc(Br)cc3c2=O)cs1
InChIInChI=1S/C14H12BrN3OS/c1-2-13-17-10(7-20-13)6-18-8-16-12-4-3-9(15)5-11(12)14(18)19/h3-5,7-8H,2,6H2,1H3
InChIKeyAROFXMARMQOXQJ-UHFFFAOYSA-N
MW350.24 g/mol
LogP3.23
Rot. Bonds3

About 6-bromo-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one

6-bromo-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one (PubChem CID 38916340) has the molecular formula C14H12BrN3OS and a molecular weight of 350.24 g/mol. Its IUPAC name is 6-bromo-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one
PubChem CID38916340
Molecular FormulaC14H12BrN3OS
Molecular Weight350.24 g/mol
Exact Mass348.99
IUPAC Name6-bromo-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one
SMILESCCc1nc(Cn2cnc3ccc(Br)cc3c2=O)cs1
InChIInChI=1S/C14H12BrN3OS/c1-2-13-17-10(7-20-13)6-18-8-16-12-4-3-9(15)5-11(12)14(18)19/h3-5,7-8H,2,6H2,1H3
InChIKeyAROFXMARMQOXQJ-UHFFFAOYSA-N
XLogP3.23
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one (CID 38916340) is 6-bromo-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one is CCc1nc(Cn2cnc3ccc(Br)cc3c2=O)cs1.
What is the InChIKey of 6-bromo-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one?
The InChIKey is AROFXMARMQOXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3OS/c1-2-13-17-10(7-20-13)6-18-8-16-12-4-3-9(15)5-11(12)14(18)19/h3-5,7-8H,2,6H2,1H3.
What are the key properties of 6-bromo-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one?
6-bromo-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one has a molecular weight of 350.24 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 38916340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).