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

C15H15BrN2OS — CID 64976274

IUPAC2-[(3-bromophenyl)methyl-methylamino]-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESCN(Cc1cccc(Br)c1)c1nc2c(s1)CCCC2=O
InChIInChI=1S/C15H15BrN2OS/c1-18(9-10-4-2-5-11(16)8-10)15-17-14-12(19)6-3-7-13(14)20-15/h2,4-5,8H,3,6-7,9H2,1H3
InChIKeyLJDTXOSCOVZPBU-UHFFFAOYSA-N
MW351.27 g/mol
LogP4.06
Rot. Bonds3

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

2-[(3-bromophenyl)methyl-methylamino]-6,7-dihydro-5H-1,3-benzothiazol-4-one (PubChem CID 64976274) has the molecular formula C15H15BrN2OS and a molecular weight of 351.27 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-methylamino]-6,7-dihydro-5H-1,3-benzothiazol-4-one.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-methylamino]-6,7-dihydro-5H-1,3-benzothiazol-4-one
PubChem CID64976274
Molecular FormulaC15H15BrN2OS
Molecular Weight351.27 g/mol
Exact Mass350.01
IUPAC Name2-[(3-bromophenyl)methyl-methylamino]-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESCN(Cc1cccc(Br)c1)c1nc2c(s1)CCCC2=O
InChIInChI=1S/C15H15BrN2OS/c1-18(9-10-4-2-5-11(16)8-10)15-17-14-12(19)6-3-7-13(14)20-15/h2,4-5,8H,3,6-7,9H2,1H3
InChIKeyLJDTXOSCOVZPBU-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

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Related Compounds

2-[benzyl(methyl)amino]-6,7-dihydro-5H-1,3-benzothiazol-4-one
CID 64976338
2-[furan-3-ylmethyl(methyl)amino]-6,7-dihydro-5H-1,3-benzothiazol-4-one
CID 64976881
2-[(3-bromophenyl)methyl-methylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
CID 64977464
2-[methyl(2-methylpropyl)amino]-6,7-dihydro-5H-1,3-benzothiazol-4-one
CID 64976404
2-[2,2-dimethylpropyl(methyl)amino]-6,7-dihydro-5H-1,3-benzothiazol-4-one
CID 64976905
[2-[(3-bromophenyl)methyl-methylamino]-4-methyl-1,3-thiazol-5-yl]methanol
CID 62780698
2-[(3-bromophenyl)methyl-methylamino]-4-chloro-1,3-thiazole-5-carbaldehyde
CID 80688068
2-[(4-bromophenyl)methyl-methylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 62750142
2-[methyl(propan-2-yl)amino]-6,7-dihydro-5H-1,3-benzothiazol-4-one
CID 64976302
2-[(3-methylphenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one
CID 64975201
2-[(4-bromophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one
CID 64975112
2-N-[(3-fluorophenyl)methyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
CID 64976718

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-methylamino]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The IUPAC name of 2-[(3-bromophenyl)methyl-methylamino]-6,7-dihydro-5H-1,3-benzothiazol-4-one (CID 64976274) is 2-[(3-bromophenyl)methyl-methylamino]-6,7-dihydro-5H-1,3-benzothiazol-4-one.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-methylamino]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The canonical SMILES for 2-[(3-bromophenyl)methyl-methylamino]-6,7-dihydro-5H-1,3-benzothiazol-4-one is CN(Cc1cccc(Br)c1)c1nc2c(s1)CCCC2=O.
What is the InChIKey of 2-[(3-bromophenyl)methyl-methylamino]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The InChIKey is LJDTXOSCOVZPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2OS/c1-18(9-10-4-2-5-11(16)8-10)15-17-14-12(19)6-3-7-13(14)20-15/h2,4-5,8H,3,6-7,9H2,1H3.
What are the key properties of 2-[(3-bromophenyl)methyl-methylamino]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
2-[(3-bromophenyl)methyl-methylamino]-6,7-dihydro-5H-1,3-benzothiazol-4-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-[(3-bromophenyl)methyl-methylamino]-6,7-dihydro-5H-1,3-benzothiazol-4-one is sourced from PubChem (CID 64976274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).