1-[4-(4-methoxyphenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone

C20H18N2O2S — CID 122190922

IUPAC1-[4-(4-methoxyphenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone
SMILESCOc1ccc(C2C(C(C)=O)=C(C)N=C3Sc4ccccc4N32)cc1
InChIInChI=1S/C20H18N2O2S/c1-12-18(13(2)23)19(14-8-10-15(24-3)11-9-14)22-16-6-4-5-7-17(16)25-20(22)21-12/h4-11,19H,1-3H3
InChIKeyQBKJDPTYMWIJCP-UHFFFAOYSA-N
MW350.44 g/mol
LogP4.58
Rot. Bonds3

About 1-[4-(4-methoxyphenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone

1-[4-(4-methoxyphenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone (PubChem CID 122190922) has the molecular formula C20H18N2O2S and a molecular weight of 350.44 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone
PubChem CID122190922
Molecular FormulaC20H18N2O2S
Molecular Weight350.44 g/mol
Exact Mass350.11
IUPAC Name1-[4-(4-methoxyphenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone
SMILESCOc1ccc(C2C(C(C)=O)=C(C)N=C3Sc4ccccc4N32)cc1
InChIInChI=1S/C20H18N2O2S/c1-12-18(13(2)23)19(14-8-10-15(24-3)11-9-14)22-16-6-4-5-7-17(16)25-20(22)21-12/h4-11,19H,1-3H3
InChIKeyQBKJDPTYMWIJCP-UHFFFAOYSA-N
XLogP4.58
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(4-methoxyphenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone 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 1-[4-(4-methoxyphenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone?
The IUPAC name of 1-[4-(4-methoxyphenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone (CID 122190922) is 1-[4-(4-methoxyphenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone?
The canonical SMILES for 1-[4-(4-methoxyphenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone is COc1ccc(C2C(C(C)=O)=C(C)N=C3Sc4ccccc4N32)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone?
The InChIKey is QBKJDPTYMWIJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S/c1-12-18(13(2)23)19(14-8-10-15(24-3)11-9-14)22-16-6-4-5-7-17(16)25-20(22)21-12/h4-11,19H,1-3H3.
What are the key properties of 1-[4-(4-methoxyphenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone?
1-[4-(4-methoxyphenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone has a molecular weight of 350.44 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone is sourced from PubChem (CID 122190922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).