2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazole

C14H10BrNS2 — CID 3008308

IUPAC2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazole
SMILESBrc1ccc(CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C14H10BrNS2/c15-11-7-5-10(6-8-11)9-17-14-16-12-3-1-2-4-13(12)18-14/h1-8H,9H2
InChIKeyFGZLUFYNFJLYFZ-UHFFFAOYSA-N
MW336.28 g/mol
LogP5.35
Rot. Bonds3

About 2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazole

2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazole (PubChem CID 3008308) has the molecular formula C14H10BrNS2 and a molecular weight of 336.28 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazole
PubChem CID3008308
Molecular FormulaC14H10BrNS2
Molecular Weight336.28 g/mol
Exact Mass334.94
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazole
SMILESBrc1ccc(CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C14H10BrNS2/c15-11-7-5-10(6-8-11)9-17-14-16-12-3-1-2-4-13(12)18-14/h1-8H,9H2
InChIKeyFGZLUFYNFJLYFZ-UHFFFAOYSA-N
XLogP5.35
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.28
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazole (CID 3008308) is 2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazole is Brc1ccc(CSc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazole?
The InChIKey is FGZLUFYNFJLYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNS2/c15-11-7-5-10(6-8-11)9-17-14-16-12-3-1-2-4-13(12)18-14/h1-8H,9H2.
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazole?
2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazole has a molecular weight of 336.28 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 3008308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).