2-[(3-bromophenyl)methyl-methylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol

C15H17BrN2OS — CID 64977464

IUPAC2-[(3-bromophenyl)methyl-methylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
SMILESCN(Cc1cccc(Br)c1)c1nc2c(s1)CCCC2O
InChIInChI=1S/C15H17BrN2OS/c1-18(9-10-4-2-5-11(16)8-10)15-17-14-12(19)6-3-7-13(14)20-15/h2,4-5,8,12,19H,3,6-7,9H2,1H3
InChIKeyNXRIPDOEYITXEZ-UHFFFAOYSA-N
MW353.29 g/mol
LogP3.91
Rot. Bonds3

About 2-[(3-bromophenyl)methyl-methylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol

2-[(3-bromophenyl)methyl-methylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol (PubChem CID 64977464) has the molecular formula C15H17BrN2OS and a molecular weight of 353.29 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-methylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-methylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
PubChem CID64977464
Molecular FormulaC15H17BrN2OS
Molecular Weight353.29 g/mol
Exact Mass352.02
IUPAC Name2-[(3-bromophenyl)methyl-methylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
SMILESCN(Cc1cccc(Br)c1)c1nc2c(s1)CCCC2O
InChIInChI=1S/C15H17BrN2OS/c1-18(9-10-4-2-5-11(16)8-10)15-17-14-12(19)6-3-7-13(14)20-15/h2,4-5,8,12,19H,3,6-7,9H2,1H3
InChIKeyNXRIPDOEYITXEZ-UHFFFAOYSA-N
XLogP3.91
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-methylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
The IUPAC name of 2-[(3-bromophenyl)methyl-methylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol (CID 64977464) is 2-[(3-bromophenyl)methyl-methylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-methylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
The canonical SMILES for 2-[(3-bromophenyl)methyl-methylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol is CN(Cc1cccc(Br)c1)c1nc2c(s1)CCCC2O.
What is the InChIKey of 2-[(3-bromophenyl)methyl-methylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
The InChIKey is NXRIPDOEYITXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2OS/c1-18(9-10-4-2-5-11(16)8-10)15-17-14-12(19)6-3-7-13(14)20-15/h2,4-5,8,12,19H,3,6-7,9H2,1H3.
What are the key properties of 2-[(3-bromophenyl)methyl-methylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
2-[(3-bromophenyl)methyl-methylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol has a molecular weight of 353.29 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-methylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol is sourced from PubChem (CID 64977464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).