1,3-benzothiazol-2-ylmethyl-[(1R)-1-(4-bromophenyl)propyl]azanium

C17H18BrN2S+ — CID 8643271

IUPAC1,3-benzothiazol-2-ylmethyl-[(1R)-1-(4-bromophenyl)propyl]azanium
SMILESCC[C@@H]([NH2+]Cc1nc2ccccc2s1)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrN2S/c1-2-14(12-7-9-13(18)10-8-12)19-11-17-20-15-5-3-4-6-16(15)21-17/h3-10,14,19H,2,11H2,1H3/p+1/t14-/m1/s1
InChIKeyDXDJJKGPESKNQR-CQSZACIVSA-O
MW362.32 g/mol
LogP4.27
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl-[(1R)-1-(4-bromophenyl)propyl]azanium

1,3-benzothiazol-2-ylmethyl-[(1R)-1-(4-bromophenyl)propyl]azanium (PubChem CID 8643271) has the molecular formula C17H18BrN2S+ and a molecular weight of 362.32 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl-[(1R)-1-(4-bromophenyl)propyl]azanium.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl-[(1R)-1-(4-bromophenyl)propyl]azanium
PubChem CID8643271
Molecular FormulaC17H18BrN2S+
Molecular Weight362.32 g/mol
Exact Mass361.04
IUPAC Name1,3-benzothiazol-2-ylmethyl-[(1R)-1-(4-bromophenyl)propyl]azanium
SMILESCC[C@@H]([NH2+]Cc1nc2ccccc2s1)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrN2S/c1-2-14(12-7-9-13(18)10-8-12)19-11-17-20-15-5-3-4-6-16(15)21-17/h3-10,14,19H,2,11H2,1H3/p+1/t14-/m1/s1
InChIKeyDXDJJKGPESKNQR-CQSZACIVSA-O
XLogP4.27
TPSA29.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.32
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)ethanamine
CID 43118698
3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propan-1-ol
CID 104632394
N-(1,3-benzothiazol-2-ylmethyl)-1-(4-chlorophenyl)propan-1-amine
CID 43078244
3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propanoic acid
CID 104631530
N-(1,3-benzothiazol-2-ylmethyl)-1-(3-bromophenyl)propan-1-amine
CID 43768933
2-(2-phenylbutyl)-1,3-benzothiazole
CID 56999152
N-[1-(4-bromophenyl)ethyl]-1,3-benzothiazol-2-amine
CID 60658936
2-(1,3-benzothiazol-2-yl)-1-(3,5-dibromophenyl)-N-methylethanamine
CID 107976569
2-(2-chlorobutyl)-1,3-benzothiazole
CID 63202547
2-[2-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzothiazole
CID 66459136
2-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-fluorophenyl)ethanamine
CID 82809666
2-[2-bromo-2-(4-bromo-2-methoxyphenyl)ethyl]-1,3-benzothiazole
CID 115370364

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl-[(1R)-1-(4-bromophenyl)propyl]azanium?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl-[(1R)-1-(4-bromophenyl)propyl]azanium (CID 8643271) is 1,3-benzothiazol-2-ylmethyl-[(1R)-1-(4-bromophenyl)propyl]azanium.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl-[(1R)-1-(4-bromophenyl)propyl]azanium?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl-[(1R)-1-(4-bromophenyl)propyl]azanium is CC[C@@H]([NH2+]Cc1nc2ccccc2s1)c1ccc(Br)cc1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl-[(1R)-1-(4-bromophenyl)propyl]azanium?
The InChIKey is DXDJJKGPESKNQR-CQSZACIVSA-O. The full InChI is InChI=1S/C17H17BrN2S/c1-2-14(12-7-9-13(18)10-8-12)19-11-17-20-15-5-3-4-6-16(15)21-17/h3-10,14,19H,2,11H2,1H3/p+1/t14-/m1/s1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl-[(1R)-1-(4-bromophenyl)propyl]azanium?
1,3-benzothiazol-2-ylmethyl-[(1R)-1-(4-bromophenyl)propyl]azanium has a molecular weight of 362.32 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl-[(1R)-1-(4-bromophenyl)propyl]azanium is sourced from PubChem (CID 8643271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).