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

C14H10BrNO2S2 — CID 102052714

IUPAC2-[(2-bromophenyl)methylsulfonyl]-1,3-benzothiazole
SMILESO=S(=O)(Cc1ccccc1Br)c1nc2ccccc2s1
InChIInChI=1S/C14H10BrNO2S2/c15-11-6-2-1-5-10(11)9-20(17,18)14-16-12-7-3-4-8-13(12)19-14/h1-8H,9H2
InChIKeyFYNAXLMHYLAQAK-UHFFFAOYSA-N
MW368.28 g/mol
LogP4.03
Rot. Bonds3

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

2-[(2-bromophenyl)methylsulfonyl]-1,3-benzothiazole (PubChem CID 102052714) has the molecular formula C14H10BrNO2S2 and a molecular weight of 368.28 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methylsulfonyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(2-bromophenyl)methylsulfonyl]-1,3-benzothiazole
PubChem CID102052714
Molecular FormulaC14H10BrNO2S2
Molecular Weight368.28 g/mol
Exact Mass366.93
IUPAC Name2-[(2-bromophenyl)methylsulfonyl]-1,3-benzothiazole
SMILESO=S(=O)(Cc1ccccc1Br)c1nc2ccccc2s1
InChIInChI=1S/C14H10BrNO2S2/c15-11-6-2-1-5-10(11)9-20(17,18)14-16-12-7-3-4-8-13(12)19-14/h1-8H,9H2
InChIKeyFYNAXLMHYLAQAK-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-[(2-bromophenyl)methylsulfonyl]-1,3-benzothiazole?
The IUPAC name of 2-[(2-bromophenyl)methylsulfonyl]-1,3-benzothiazole (CID 102052714) is 2-[(2-bromophenyl)methylsulfonyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(2-bromophenyl)methylsulfonyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(2-bromophenyl)methylsulfonyl]-1,3-benzothiazole is O=S(=O)(Cc1ccccc1Br)c1nc2ccccc2s1.
What is the InChIKey of 2-[(2-bromophenyl)methylsulfonyl]-1,3-benzothiazole?
The InChIKey is FYNAXLMHYLAQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO2S2/c15-11-6-2-1-5-10(11)9-20(17,18)14-16-12-7-3-4-8-13(12)19-14/h1-8H,9H2.
What are the key properties of 2-[(2-bromophenyl)methylsulfonyl]-1,3-benzothiazole?
2-[(2-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-[(2-bromophenyl)methylsulfonyl]-1,3-benzothiazole is sourced from PubChem (CID 102052714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).