2-[(4-bromophenyl)methyl-methylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one

C15H15BrN2OS — CID 62750142

IUPAC2-[(4-bromophenyl)methyl-methylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESCN(Cc1ccc(Br)cc1)c1nc2c(s1)C(=O)CCC2
InChIInChI=1S/C15H15BrN2OS/c1-18(9-10-5-7-11(16)8-6-10)15-17-12-3-2-4-13(19)14(12)20-15/h5-8H,2-4,9H2,1H3
InChIKeyNJNZKCHGMDFVAH-UHFFFAOYSA-N
MW351.27 g/mol
LogP4.06
Rot. Bonds3

About 2-[(4-bromophenyl)methyl-methylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one

2-[(4-bromophenyl)methyl-methylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one (PubChem CID 62750142) has the molecular formula C15H15BrN2OS and a molecular weight of 351.27 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-methylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-methylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one
PubChem CID62750142
Molecular FormulaC15H15BrN2OS
Molecular Weight351.27 g/mol
Exact Mass350.01
IUPAC Name2-[(4-bromophenyl)methyl-methylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESCN(Cc1ccc(Br)cc1)c1nc2c(s1)C(=O)CCC2
InChIInChI=1S/C15H15BrN2OS/c1-18(9-10-5-7-11(16)8-6-10)15-17-12-3-2-4-13(19)14(12)20-15/h5-8H,2-4,9H2,1H3
InChIKeyNJNZKCHGMDFVAH-UHFFFAOYSA-N
XLogP4.06
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(4-bromophenyl)methyl-methylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-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 2-[(4-bromophenyl)methyl-methylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The IUPAC name of 2-[(4-bromophenyl)methyl-methylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one (CID 62750142) is 2-[(4-bromophenyl)methyl-methylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-methylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The canonical SMILES for 2-[(4-bromophenyl)methyl-methylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one is CN(Cc1ccc(Br)cc1)c1nc2c(s1)C(=O)CCC2.
What is the InChIKey of 2-[(4-bromophenyl)methyl-methylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The InChIKey is NJNZKCHGMDFVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2OS/c1-18(9-10-5-7-11(16)8-6-10)15-17-12-3-2-4-13(19)14(12)20-15/h5-8H,2-4,9H2,1H3.
What are the key properties of 2-[(4-bromophenyl)methyl-methylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one?
2-[(4-bromophenyl)methyl-methylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one has a molecular weight of 351.27 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-methylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one is sourced from PubChem (CID 62750142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).