3,6-dimethyl-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinazolin-4-one

C17H17N3OS — CID 164622285

IUPAC3,6-dimethyl-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinazolin-4-one
SMILESCc1cc(-c2nc3c(s2)CCCC3)c2ncn(C)c(=O)c2c1
InChIInChI=1S/C17H17N3OS/c1-10-7-11(15-12(8-10)17(21)20(2)9-18-15)16-19-13-5-3-4-6-14(13)22-16/h7-9H,3-6H2,1-2H3
InChIKeyKJDIBANYLSOXJO-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.24
Rot. Bonds1

About 3,6-dimethyl-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinazolin-4-one

3,6-dimethyl-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinazolin-4-one (PubChem CID 164622285) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 3,6-dimethyl-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinazolin-4-one.

Molecular Properties

Compound Name3,6-dimethyl-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinazolin-4-one
PubChem CID164622285
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name3,6-dimethyl-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinazolin-4-one
SMILESCc1cc(-c2nc3c(s2)CCCC3)c2ncn(C)c(=O)c2c1
InChIInChI=1S/C17H17N3OS/c1-10-7-11(15-12(8-10)17(21)20(2)9-18-15)16-19-13-5-3-4-6-14(13)22-16/h7-9H,3-6H2,1-2H3
InChIKeyKJDIBANYLSOXJO-UHFFFAOYSA-N
XLogP3.24
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinazolin-4-one?
The IUPAC name of 3,6-dimethyl-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinazolin-4-one (CID 164622285) is 3,6-dimethyl-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinazolin-4-one.
What is the SMILES notation for 3,6-dimethyl-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinazolin-4-one?
The canonical SMILES for 3,6-dimethyl-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinazolin-4-one is Cc1cc(-c2nc3c(s2)CCCC3)c2ncn(C)c(=O)c2c1.
What is the InChIKey of 3,6-dimethyl-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinazolin-4-one?
The InChIKey is KJDIBANYLSOXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-10-7-11(15-12(8-10)17(21)20(2)9-18-15)16-19-13-5-3-4-6-14(13)22-16/h7-9H,3-6H2,1-2H3.
What are the key properties of 3,6-dimethyl-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinazolin-4-one?
3,6-dimethyl-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinazolin-4-one has a molecular weight of 311.41 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinazolin-4-one is sourced from PubChem (CID 164622285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).