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

C18H14ClN3O2S — CID 164612042

IUPAC8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3,6-dimethylquinazolin-4-one
SMILESCOc1cc(Cl)c2nc(-c3cc(C)cc4c(=O)n(C)cnc34)sc2c1
InChIInChI=1S/C18H14ClN3O2S/c1-9-4-11(15-12(5-9)18(23)22(2)8-20-15)17-21-16-13(19)6-10(24-3)7-14(16)25-17/h4-8H,1-3H3
InChIKeyKBPDHFGQIXJXCU-UHFFFAOYSA-N
MW371.85 g/mol
LogP4.18
Rot. Bonds2

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

8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3,6-dimethylquinazolin-4-one (PubChem CID 164612042) has the molecular formula C18H14ClN3O2S and a molecular weight of 371.85 g/mol. Its IUPAC name is 8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3,6-dimethylquinazolin-4-one.

Molecular Properties

Compound Name8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3,6-dimethylquinazolin-4-one
PubChem CID164612042
Molecular FormulaC18H14ClN3O2S
Molecular Weight371.85 g/mol
Exact Mass371.05
IUPAC Name8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3,6-dimethylquinazolin-4-one
SMILESCOc1cc(Cl)c2nc(-c3cc(C)cc4c(=O)n(C)cnc34)sc2c1
InChIInChI=1S/C18H14ClN3O2S/c1-9-4-11(15-12(5-9)18(23)22(2)8-20-15)17-21-16-13(19)6-10(24-3)7-14(16)25-17/h4-8H,1-3H3
InChIKeyKBPDHFGQIXJXCU-UHFFFAOYSA-N
XLogP4.18
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.85
LogP ≤ 54.18
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)-3,6-dimethylquinazolin-4-one?
The IUPAC name of 8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3,6-dimethylquinazolin-4-one (CID 164612042) is 8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3,6-dimethylquinazolin-4-one.
What is the SMILES notation for 8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3,6-dimethylquinazolin-4-one?
The canonical SMILES for 8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3,6-dimethylquinazolin-4-one is COc1cc(Cl)c2nc(-c3cc(C)cc4c(=O)n(C)cnc34)sc2c1.
What is the InChIKey of 8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3,6-dimethylquinazolin-4-one?
The InChIKey is KBPDHFGQIXJXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O2S/c1-9-4-11(15-12(5-9)18(23)22(2)8-20-15)17-21-16-13(19)6-10(24-3)7-14(16)25-17/h4-8H,1-3H3.
What are the key properties of 8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3,6-dimethylquinazolin-4-one?
8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3,6-dimethylquinazolin-4-one has a molecular weight of 371.85 g/mol, XLogP of 4.18, 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)-3,6-dimethylquinazolin-4-one is sourced from PubChem (CID 164612042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).