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

C19H16ClN3O2S — CID 164622683

IUPAC8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2,3,6-trimethylquinazolin-4-one
SMILESCOc1cc(Cl)c2nc(-c3cc(C)cc4c(=O)n(C)c(C)nc34)sc2c1
InChIInChI=1S/C19H16ClN3O2S/c1-9-5-12(16-13(6-9)19(24)23(3)10(2)21-16)18-22-17-14(20)7-11(25-4)8-15(17)26-18/h5-8H,1-4H3
InChIKeyPPHVZPINIUZDBO-UHFFFAOYSA-N
MW385.88 g/mol
LogP4.49
Rot. Bonds2

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

8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2,3,6-trimethylquinazolin-4-one (PubChem CID 164622683) has the molecular formula C19H16ClN3O2S and a molecular weight of 385.88 g/mol. Its IUPAC name is 8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2,3,6-trimethylquinazolin-4-one.

Molecular Properties

Compound Name8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2,3,6-trimethylquinazolin-4-one
PubChem CID164622683
Molecular FormulaC19H16ClN3O2S
Molecular Weight385.88 g/mol
Exact Mass385.07
IUPAC Name8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2,3,6-trimethylquinazolin-4-one
SMILESCOc1cc(Cl)c2nc(-c3cc(C)cc4c(=O)n(C)c(C)nc34)sc2c1
InChIInChI=1S/C19H16ClN3O2S/c1-9-5-12(16-13(6-9)19(24)23(3)10(2)21-16)18-22-17-14(20)7-11(25-4)8-15(17)26-18/h5-8H,1-4H3
InChIKeyPPHVZPINIUZDBO-UHFFFAOYSA-N
XLogP4.49
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.88
LogP ≤ 54.49
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)-2,3,6-trimethylquinazolin-4-one?
The IUPAC name of 8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2,3,6-trimethylquinazolin-4-one (CID 164622683) is 8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2,3,6-trimethylquinazolin-4-one.
What is the SMILES notation for 8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2,3,6-trimethylquinazolin-4-one?
The canonical SMILES for 8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2,3,6-trimethylquinazolin-4-one is COc1cc(Cl)c2nc(-c3cc(C)cc4c(=O)n(C)c(C)nc34)sc2c1.
What is the InChIKey of 8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2,3,6-trimethylquinazolin-4-one?
The InChIKey is PPHVZPINIUZDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2S/c1-9-5-12(16-13(6-9)19(24)23(3)10(2)21-16)18-22-17-14(20)7-11(25-4)8-15(17)26-18/h5-8H,1-4H3.
What are the key properties of 8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2,3,6-trimethylquinazolin-4-one?
8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2,3,6-trimethylquinazolin-4-one has a molecular weight of 385.88 g/mol, XLogP of 4.49, 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)-2,3,6-trimethylquinazolin-4-one is sourced from PubChem (CID 164622683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).