[2-(5-bromo-2-hydroxyphenyl)-1,3-benzothiazol-6-yl]-pyrrolidin-1-ylmethanone

C18H15BrN2O2S — CID 135787890

IUPAC[2-(5-bromo-2-hydroxyphenyl)-1,3-benzothiazol-6-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc2nc(-c3cc(Br)ccc3O)sc2c1)N1CCCC1
InChIInChI=1S/C18H15BrN2O2S/c19-12-4-6-15(22)13(10-12)17-20-14-5-3-11(9-16(14)24-17)18(23)21-7-1-2-8-21/h3-6,9-10,22H,1-2,7-8H2
InChIKeyWWPATSOONUCLLL-UHFFFAOYSA-N
MW403.30 g/mol
LogP4.67
Rot. Bonds2

About [2-(5-bromo-2-hydroxyphenyl)-1,3-benzothiazol-6-yl]-pyrrolidin-1-ylmethanone

[2-(5-bromo-2-hydroxyphenyl)-1,3-benzothiazol-6-yl]-pyrrolidin-1-ylmethanone (PubChem CID 135787890) has the molecular formula C18H15BrN2O2S and a molecular weight of 403.30 g/mol. Its IUPAC name is [2-(5-bromo-2-hydroxyphenyl)-1,3-benzothiazol-6-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(5-bromo-2-hydroxyphenyl)-1,3-benzothiazol-6-yl]-pyrrolidin-1-ylmethanone
PubChem CID135787890
Molecular FormulaC18H15BrN2O2S
Molecular Weight403.30 g/mol
Exact Mass402.00
IUPAC Name[2-(5-bromo-2-hydroxyphenyl)-1,3-benzothiazol-6-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc2nc(-c3cc(Br)ccc3O)sc2c1)N1CCCC1
InChIInChI=1S/C18H15BrN2O2S/c19-12-4-6-15(22)13(10-12)17-20-14-5-3-11(9-16(14)24-17)18(23)21-7-1-2-8-21/h3-6,9-10,22H,1-2,7-8H2
InChIKeyWWPATSOONUCLLL-UHFFFAOYSA-N
XLogP4.67
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.30
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-hydroxy-5-methoxyphenyl)-1,3-benzothiazol-6-yl]-pyrrolidin-1-ylmethanone
CID 135503693
(2-methyl-1,3-benzothiazol-6-yl)-piperidin-1-ylmethanone
CID 3581764
3-(1,3-benzothiazol-2-yl)-4-hydroxybenzoic acid
CID 141481149
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone
CID 26755514
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 43981732
(3-amino-4-hydroxyphenyl)-piperidin-1-ylmethanone
CID 53007694
N-(6-bromo-1,3-benzothiazol-2-yl)-1-(4-chlorobenzoyl)piperidine-4-carboxamide
CID 167759023
methyl 4-[[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamoyl]benzoate
CID 1136431
2-(2-bromo-5-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470297
2-(1,3-benzothiazol-2-yl)-4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenol
CID 614800
4-fluoro-2-[6-(pyrrolidin-1-ylmethyl)-1,3-benzothiazol-2-yl]phenol
CID 135524558
2-(4-bromophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide
CID 108743866

Frequently Asked Questions

What is the IUPAC name of [2-(5-bromo-2-hydroxyphenyl)-1,3-benzothiazol-6-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-(5-bromo-2-hydroxyphenyl)-1,3-benzothiazol-6-yl]-pyrrolidin-1-ylmethanone (CID 135787890) is [2-(5-bromo-2-hydroxyphenyl)-1,3-benzothiazol-6-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-(5-bromo-2-hydroxyphenyl)-1,3-benzothiazol-6-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-(5-bromo-2-hydroxyphenyl)-1,3-benzothiazol-6-yl]-pyrrolidin-1-ylmethanone is O=C(c1ccc2nc(-c3cc(Br)ccc3O)sc2c1)N1CCCC1.
What is the InChIKey of [2-(5-bromo-2-hydroxyphenyl)-1,3-benzothiazol-6-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is WWPATSOONUCLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O2S/c19-12-4-6-15(22)13(10-12)17-20-14-5-3-11(9-16(14)24-17)18(23)21-7-1-2-8-21/h3-6,9-10,22H,1-2,7-8H2.
What are the key properties of [2-(5-bromo-2-hydroxyphenyl)-1,3-benzothiazol-6-yl]-pyrrolidin-1-ylmethanone?
[2-(5-bromo-2-hydroxyphenyl)-1,3-benzothiazol-6-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 403.30 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromo-2-hydroxyphenyl)-1,3-benzothiazol-6-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 135787890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).