8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-methylquinazolin-4-one

C17H12ClN3O2S — CID 164609894

IUPAC8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-methylquinazolin-4-one
SMILESCOc1cc(Cl)c2nc(-c3cccc4c(=O)n(C)cnc34)sc2c1
InChIInChI=1S/C17H12ClN3O2S/c1-21-8-19-14-10(4-3-5-11(14)17(21)22)16-20-15-12(18)6-9(23-2)7-13(15)24-16/h3-8H,1-2H3
InChIKeyPLLCXVVMLTWMED-UHFFFAOYSA-N
MW357.82 g/mol
LogP3.87
Rot. Bonds2

About 8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-methylquinazolin-4-one

8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-methylquinazolin-4-one (PubChem CID 164609894) has the molecular formula C17H12ClN3O2S and a molecular weight of 357.82 g/mol. Its IUPAC name is 8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-methylquinazolin-4-one.

Molecular Properties

Compound Name8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-methylquinazolin-4-one
PubChem CID164609894
Molecular FormulaC17H12ClN3O2S
Molecular Weight357.82 g/mol
Exact Mass357.03
IUPAC Name8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-methylquinazolin-4-one
SMILESCOc1cc(Cl)c2nc(-c3cccc4c(=O)n(C)cnc34)sc2c1
InChIInChI=1S/C17H12ClN3O2S/c1-21-8-19-14-10(4-3-5-11(14)17(21)22)16-20-15-12(18)6-9(23-2)7-13(15)24-16/h3-8H,1-2H3
InChIKeyPLLCXVVMLTWMED-UHFFFAOYSA-N
XLogP3.87
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.82
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-methylquinazolin-4-one?
The IUPAC name of 8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-methylquinazolin-4-one (CID 164609894) is 8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-methylquinazolin-4-one.
What is the SMILES notation for 8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-methylquinazolin-4-one?
The canonical SMILES for 8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-methylquinazolin-4-one is COc1cc(Cl)c2nc(-c3cccc4c(=O)n(C)cnc34)sc2c1.
What is the InChIKey of 8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-methylquinazolin-4-one?
The InChIKey is PLLCXVVMLTWMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O2S/c1-21-8-19-14-10(4-3-5-11(14)17(21)22)16-20-15-12(18)6-9(23-2)7-13(15)24-16/h3-8H,1-2H3.
What are the key properties of 8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-methylquinazolin-4-one?
8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-methylquinazolin-4-one has a molecular weight of 357.82 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-methylquinazolin-4-one is sourced from PubChem (CID 164609894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).