8-[6-(2-aminoethoxy)-4-chloro-1,3-benzothiazol-2-yl]-3,6-dimethylquinazolin-4-one

C19H17ClN4O2S — CID 164616136

IUPAC8-[6-(2-aminoethoxy)-4-chloro-1,3-benzothiazol-2-yl]-3,6-dimethylquinazolin-4-one
SMILESCc1cc(-c2nc3c(Cl)cc(OCCN)cc3s2)c2ncn(C)c(=O)c2c1
InChIInChI=1S/C19H17ClN4O2S/c1-10-5-12(16-13(6-10)19(25)24(2)9-22-16)18-23-17-14(20)7-11(26-4-3-21)8-15(17)27-18/h5-9H,3-4,21H2,1-2H3
InChIKeyMCPLOJMDSMGQSQ-UHFFFAOYSA-N
MW400.89 g/mol
LogP3.51
Rot. Bonds4

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

8-[6-(2-aminoethoxy)-4-chloro-1,3-benzothiazol-2-yl]-3,6-dimethylquinazolin-4-one (PubChem CID 164616136) has the molecular formula C19H17ClN4O2S and a molecular weight of 400.89 g/mol. Its IUPAC name is 8-[6-(2-aminoethoxy)-4-chloro-1,3-benzothiazol-2-yl]-3,6-dimethylquinazolin-4-one.

Molecular Properties

Compound Name8-[6-(2-aminoethoxy)-4-chloro-1,3-benzothiazol-2-yl]-3,6-dimethylquinazolin-4-one
PubChem CID164616136
Molecular FormulaC19H17ClN4O2S
Molecular Weight400.89 g/mol
Exact Mass400.08
IUPAC Name8-[6-(2-aminoethoxy)-4-chloro-1,3-benzothiazol-2-yl]-3,6-dimethylquinazolin-4-one
SMILESCc1cc(-c2nc3c(Cl)cc(OCCN)cc3s2)c2ncn(C)c(=O)c2c1
InChIInChI=1S/C19H17ClN4O2S/c1-10-5-12(16-13(6-10)19(25)24(2)9-22-16)18-23-17-14(20)7-11(26-4-3-21)8-15(17)27-18/h5-9H,3-4,21H2,1-2H3
InChIKeyMCPLOJMDSMGQSQ-UHFFFAOYSA-N
XLogP3.51
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-[6-(2-aminoethoxy)-4-chloro-1,3-benzothiazol-2-yl]-3,6-dimethylquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[6-(2-aminoethoxy)-4-chloro-1,3-benzothiazol-2-yl]-3,6-dimethylquinazolin-4-one?
The IUPAC name of 8-[6-(2-aminoethoxy)-4-chloro-1,3-benzothiazol-2-yl]-3,6-dimethylquinazolin-4-one (CID 164616136) is 8-[6-(2-aminoethoxy)-4-chloro-1,3-benzothiazol-2-yl]-3,6-dimethylquinazolin-4-one.
What is the SMILES notation for 8-[6-(2-aminoethoxy)-4-chloro-1,3-benzothiazol-2-yl]-3,6-dimethylquinazolin-4-one?
The canonical SMILES for 8-[6-(2-aminoethoxy)-4-chloro-1,3-benzothiazol-2-yl]-3,6-dimethylquinazolin-4-one is Cc1cc(-c2nc3c(Cl)cc(OCCN)cc3s2)c2ncn(C)c(=O)c2c1.
What is the InChIKey of 8-[6-(2-aminoethoxy)-4-chloro-1,3-benzothiazol-2-yl]-3,6-dimethylquinazolin-4-one?
The InChIKey is MCPLOJMDSMGQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2S/c1-10-5-12(16-13(6-10)19(25)24(2)9-22-16)18-23-17-14(20)7-11(26-4-3-21)8-15(17)27-18/h5-9H,3-4,21H2,1-2H3.
What are the key properties of 8-[6-(2-aminoethoxy)-4-chloro-1,3-benzothiazol-2-yl]-3,6-dimethylquinazolin-4-one?
8-[6-(2-aminoethoxy)-4-chloro-1,3-benzothiazol-2-yl]-3,6-dimethylquinazolin-4-one has a molecular weight of 400.89 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-(2-aminoethoxy)-4-chloro-1,3-benzothiazol-2-yl]-3,6-dimethylquinazolin-4-one is sourced from PubChem (CID 164616136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).