2-[(3-bromophenyl)methyl]-1,3-benzothiazole

C14H10BrNS — CID 164668653

IUPAC2-[(3-bromophenyl)methyl]-1,3-benzothiazole
SMILESBrc1cccc(Cc2nc3ccccc3s2)c1
InChIInChI=1S/C14H10BrNS/c15-11-5-3-4-10(8-11)9-14-16-12-6-1-2-7-13(12)17-14/h1-8H,9H2
InChIKeyFIVHAXVSKWLECE-UHFFFAOYSA-N
MW304.21 g/mol
LogP4.65
Rot. Bonds2

About 2-[(3-bromophenyl)methyl]-1,3-benzothiazole

2-[(3-bromophenyl)methyl]-1,3-benzothiazole (PubChem CID 164668653) has the molecular formula C14H10BrNS and a molecular weight of 304.21 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-1,3-benzothiazole
PubChem CID164668653
Molecular FormulaC14H10BrNS
Molecular Weight304.21 g/mol
Exact Mass302.97
IUPAC Name2-[(3-bromophenyl)methyl]-1,3-benzothiazole
SMILESBrc1cccc(Cc2nc3ccccc3s2)c1
InChIInChI=1S/C14H10BrNS/c15-11-5-3-4-10(8-11)9-14-16-12-6-1-2-7-13(12)17-14/h1-8H,9H2
InChIKeyFIVHAXVSKWLECE-UHFFFAOYSA-N
XLogP4.65
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-1,3-benzothiazole?
The IUPAC name of 2-[(3-bromophenyl)methyl]-1,3-benzothiazole (CID 164668653) is 2-[(3-bromophenyl)methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-1,3-benzothiazole is Brc1cccc(Cc2nc3ccccc3s2)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-1,3-benzothiazole?
The InChIKey is FIVHAXVSKWLECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNS/c15-11-5-3-4-10(8-11)9-14-16-12-6-1-2-7-13(12)17-14/h1-8H,9H2.
What are the key properties of 2-[(3-bromophenyl)methyl]-1,3-benzothiazole?
2-[(3-bromophenyl)methyl]-1,3-benzothiazole has a molecular weight of 304.21 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-1,3-benzothiazole is sourced from PubChem (CID 164668653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).