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

C21H21N3OS — CID 122190925

IUPAC1-[4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone
SMILESCC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccc(N(C)C)cc1
InChIInChI=1S/C21H21N3OS/c1-13-19(14(2)25)20(15-9-11-16(12-10-15)23(3)4)24-17-7-5-6-8-18(17)26-21(24)22-13/h5-12,20H,1-4H3
InChIKeyWCPCRCAWSDQORR-UHFFFAOYSA-N
MW363.49 g/mol
LogP4.64
Rot. Bonds3

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

1-[4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone (PubChem CID 122190925) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is 1-[4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone
PubChem CID122190925
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name1-[4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone
SMILESCC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccc(N(C)C)cc1
InChIInChI=1S/C21H21N3OS/c1-13-19(14(2)25)20(15-9-11-16(12-10-15)23(3)4)24-17-7-5-6-8-18(17)26-21(24)22-13/h5-12,20H,1-4H3
InChIKeyWCPCRCAWSDQORR-UHFFFAOYSA-N
XLogP4.64
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[4-(dimethylamino)phenyl]-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-(dimethylamino)phenyl]-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone?
The IUPAC name of 1-[4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone (CID 122190925) is 1-[4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone?
The canonical SMILES for 1-[4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone is CC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccc(N(C)C)cc1.
What is the InChIKey of 1-[4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone?
The InChIKey is WCPCRCAWSDQORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-13-19(14(2)25)20(15-9-11-16(12-10-15)23(3)4)24-17-7-5-6-8-18(17)26-21(24)22-13/h5-12,20H,1-4H3.
What are the key properties of 1-[4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone?
1-[4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone has a molecular weight of 363.49 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone is sourced from PubChem (CID 122190925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).