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

C20H18ClN3O3S — CID 164619381

IUPAC8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-(ethoxymethyl)-6-methylquinazolin-4-one
SMILESCCOCn1cnc2c(-c3nc4c(Cl)cc(OC)cc4s3)cc(C)cc2c1=O
InChIInChI=1S/C20H18ClN3O3S/c1-4-27-10-24-9-22-17-13(5-11(2)6-14(17)20(24)25)19-23-18-15(21)7-12(26-3)8-16(18)28-19/h5-9H,4,10H2,1-3H3
InChIKeyJMGLHIPTUWXXQE-UHFFFAOYSA-N
MW415.90 g/mol
LogP4.64
Rot. Bonds5

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

8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-(ethoxymethyl)-6-methylquinazolin-4-one (PubChem CID 164619381) has the molecular formula C20H18ClN3O3S and a molecular weight of 415.90 g/mol. Its IUPAC name is 8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-(ethoxymethyl)-6-methylquinazolin-4-one.

Molecular Properties

Compound Name8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-(ethoxymethyl)-6-methylquinazolin-4-one
PubChem CID164619381
Molecular FormulaC20H18ClN3O3S
Molecular Weight415.90 g/mol
Exact Mass415.08
IUPAC Name8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-(ethoxymethyl)-6-methylquinazolin-4-one
SMILESCCOCn1cnc2c(-c3nc4c(Cl)cc(OC)cc4s3)cc(C)cc2c1=O
InChIInChI=1S/C20H18ClN3O3S/c1-4-27-10-24-9-22-17-13(5-11(2)6-14(17)20(24)25)19-23-18-15(21)7-12(26-3)8-16(18)28-19/h5-9H,4,10H2,1-3H3
InChIKeyJMGLHIPTUWXXQE-UHFFFAOYSA-N
XLogP4.64
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-(ethoxymethyl)-6-methylquinazolin-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-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-(ethoxymethyl)-6-methylquinazolin-4-one?
The IUPAC name of 8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-(ethoxymethyl)-6-methylquinazolin-4-one (CID 164619381) is 8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-(ethoxymethyl)-6-methylquinazolin-4-one.
What is the SMILES notation for 8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-(ethoxymethyl)-6-methylquinazolin-4-one?
The canonical SMILES for 8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-(ethoxymethyl)-6-methylquinazolin-4-one is CCOCn1cnc2c(-c3nc4c(Cl)cc(OC)cc4s3)cc(C)cc2c1=O.
What is the InChIKey of 8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-(ethoxymethyl)-6-methylquinazolin-4-one?
The InChIKey is JMGLHIPTUWXXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3S/c1-4-27-10-24-9-22-17-13(5-11(2)6-14(17)20(24)25)19-23-18-15(21)7-12(26-3)8-16(18)28-19/h5-9H,4,10H2,1-3H3.
What are the key properties of 8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-(ethoxymethyl)-6-methylquinazolin-4-one?
8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-(ethoxymethyl)-6-methylquinazolin-4-one has a molecular weight of 415.90 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-(ethoxymethyl)-6-methylquinazolin-4-one is sourced from PubChem (CID 164619381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).