1-[2-[2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone

C21H26N2O3S — CID 13335765

IUPAC1-[2-[2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone
SMILESCOc1cccc(C2Sc3ccccc3N2C(C)=O)c1OCCCN(C)C
InChIInChI=1S/C21H26N2O3S/c1-15(24)23-17-10-5-6-12-19(17)27-21(23)16-9-7-11-18(25-4)20(16)26-14-8-13-22(2)3/h5-7,9-12,21H,8,13-14H2,1-4H3
InChIKeyBFCSLYSEETZFDH-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.18
Rot. Bonds7

About 1-[2-[2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone

1-[2-[2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone (PubChem CID 13335765) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 1-[2-[2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone
PubChem CID13335765
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name1-[2-[2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone
SMILESCOc1cccc(C2Sc3ccccc3N2C(C)=O)c1OCCCN(C)C
InChIInChI=1S/C21H26N2O3S/c1-15(24)23-17-10-5-6-12-19(17)27-21(23)16-9-7-11-18(25-4)20(16)26-14-8-13-22(2)3/h5-7,9-12,21H,8,13-14H2,1-4H3
InChIKeyBFCSLYSEETZFDH-UHFFFAOYSA-N
XLogP4.18
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-[2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-2H-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-[2-[2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone?
The IUPAC name of 1-[2-[2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone (CID 13335765) is 1-[2-[2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone.
What is the SMILES notation for 1-[2-[2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone?
The canonical SMILES for 1-[2-[2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone is COc1cccc(C2Sc3ccccc3N2C(C)=O)c1OCCCN(C)C.
What is the InChIKey of 1-[2-[2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone?
The InChIKey is BFCSLYSEETZFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-15(24)23-17-10-5-6-12-19(17)27-21(23)16-9-7-11-18(25-4)20(16)26-14-8-13-22(2)3/h5-7,9-12,21H,8,13-14H2,1-4H3.
What are the key properties of 1-[2-[2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone?
1-[2-[2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone has a molecular weight of 386.52 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone is sourced from PubChem (CID 13335765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).