2-[(2-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol

C14H14BrNOS2 — CID 66144486

IUPAC2-[(2-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
SMILESOC1CCCc2nc(CSc3ccccc3Br)sc21
InChIInChI=1S/C14H14BrNOS2/c15-9-4-1-2-7-12(9)18-8-13-16-10-5-3-6-11(17)14(10)19-13/h1-2,4,7,11,17H,3,5-6,8H2
InChIKeyGXLGSMLLWZYQLP-UHFFFAOYSA-N
MW356.31 g/mol
LogP4.57
Rot. Bonds3

About 2-[(2-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol

2-[(2-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (PubChem CID 66144486) has the molecular formula C14H14BrNOS2 and a molecular weight of 356.31 g/mol. Its IUPAC name is 2-[(2-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol.

Molecular Properties

Compound Name2-[(2-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
PubChem CID66144486
Molecular FormulaC14H14BrNOS2
Molecular Weight356.31 g/mol
Exact Mass354.97
IUPAC Name2-[(2-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
SMILESOC1CCCc2nc(CSc3ccccc3Br)sc21
InChIInChI=1S/C14H14BrNOS2/c15-9-4-1-2-7-12(9)18-8-13-16-10-5-3-6-11(17)14(10)19-13/h1-2,4,7,11,17H,3,5-6,8H2
InChIKeyGXLGSMLLWZYQLP-UHFFFAOYSA-N
XLogP4.57
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The IUPAC name of 2-[(2-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (CID 66144486) is 2-[(2-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol.
What is the SMILES notation for 2-[(2-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The canonical SMILES for 2-[(2-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol is OC1CCCc2nc(CSc3ccccc3Br)sc21.
What is the InChIKey of 2-[(2-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The InChIKey is GXLGSMLLWZYQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNOS2/c15-9-4-1-2-7-12(9)18-8-13-16-10-5-3-6-11(17)14(10)19-13/h1-2,4,7,11,17H,3,5-6,8H2.
What are the key properties of 2-[(2-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
2-[(2-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol has a molecular weight of 356.31 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol is sourced from PubChem (CID 66144486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).