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

C14H10BrNO2S2 — CID 3008312

IUPAC2-[(4-bromophenyl)methylsulfonyl]-1,3-benzothiazole
SMILESO=S(=O)(Cc1ccc(Br)cc1)c1nc2ccccc2s1
InChIInChI=1S/C14H10BrNO2S2/c15-11-7-5-10(6-8-11)9-20(17,18)14-16-12-3-1-2-4-13(12)19-14/h1-8H,9H2
InChIKeyXHKGKDLPAVBQKB-UHFFFAOYSA-N
MW368.28 g/mol
LogP4.03
Rot. Bonds3

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

2-[(4-bromophenyl)methylsulfonyl]-1,3-benzothiazole (PubChem CID 3008312) has the molecular formula C14H10BrNO2S2 and a molecular weight of 368.28 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfonyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfonyl]-1,3-benzothiazole
PubChem CID3008312
Molecular FormulaC14H10BrNO2S2
Molecular Weight368.28 g/mol
Exact Mass366.93
IUPAC Name2-[(4-bromophenyl)methylsulfonyl]-1,3-benzothiazole
SMILESO=S(=O)(Cc1ccc(Br)cc1)c1nc2ccccc2s1
InChIInChI=1S/C14H10BrNO2S2/c15-11-7-5-10(6-8-11)9-20(17,18)14-16-12-3-1-2-4-13(12)19-14/h1-8H,9H2
InChIKeyXHKGKDLPAVBQKB-UHFFFAOYSA-N
XLogP4.03
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfonyl]-1,3-benzothiazole?
The IUPAC name of 2-[(4-bromophenyl)methylsulfonyl]-1,3-benzothiazole (CID 3008312) is 2-[(4-bromophenyl)methylsulfonyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfonyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfonyl]-1,3-benzothiazole is O=S(=O)(Cc1ccc(Br)cc1)c1nc2ccccc2s1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfonyl]-1,3-benzothiazole?
The InChIKey is XHKGKDLPAVBQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO2S2/c15-11-7-5-10(6-8-11)9-20(17,18)14-16-12-3-1-2-4-13(12)19-14/h1-8H,9H2.
What are the key properties of 2-[(4-bromophenyl)methylsulfonyl]-1,3-benzothiazole?
2-[(4-bromophenyl)methylsulfonyl]-1,3-benzothiazole has a molecular weight of 368.28 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfonyl]-1,3-benzothiazole is sourced from PubChem (CID 3008312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).