[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-bromothiophene-2-carboxylate

C14H10BrNO2S2 — CID 7120966

IUPAC[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-bromothiophene-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc(Br)s1)c1nc2ccccc2s1
InChIInChI=1S/C14H10BrNO2S2/c1-8(18-14(17)11-6-7-12(15)19-11)13-16-9-4-2-3-5-10(9)20-13/h2-8H,1H3/t8-/m0/s1
InChIKeyDQBXZUVGNIPWQJ-QMMMGPOBSA-N
MW368.28 g/mol
LogP5.04
Rot. Bonds3

About [(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-bromothiophene-2-carboxylate

[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-bromothiophene-2-carboxylate (PubChem CID 7120966) has the molecular formula C14H10BrNO2S2 and a molecular weight of 368.28 g/mol. Its IUPAC name is [(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-bromothiophene-2-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-bromothiophene-2-carboxylate
PubChem CID7120966
Molecular FormulaC14H10BrNO2S2
Molecular Weight368.28 g/mol
Exact Mass366.93
IUPAC Name[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-bromothiophene-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc(Br)s1)c1nc2ccccc2s1
InChIInChI=1S/C14H10BrNO2S2/c1-8(18-14(17)11-6-7-12(15)19-11)13-16-9-4-2-3-5-10(9)20-13/h2-8H,1H3/t8-/m0/s1
InChIKeyDQBXZUVGNIPWQJ-QMMMGPOBSA-N
XLogP5.04
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.28
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 9437293
dipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate
CID 44721597
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-nitrofuran-2-carboxylate
CID 7120964
[(2R)-2-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]pyrrolidin-1-yl]-(5-bromothiophen-2-yl)methanone
CID 18502778
[(2S)-2-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]pyrrolidin-1-yl]-(5-bromothiophen-2-yl)methanone
CID 16671405
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 1-(4-chlorophenyl)triazole-4-carboxylate
CID 51939139
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7120970
1-(1,3-benzothiazol-2-yl)ethyl methanesulfonate
CID 18932378
N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide
CID 51963667
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide
CID 94044935
methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate
CID 45077460
(2R,3R)-3-(1,3-benzothiazol-2-yl)butan-2-ol
CID 95030552

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-bromothiophene-2-carboxylate?
The IUPAC name of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-bromothiophene-2-carboxylate (CID 7120966) is [(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-bromothiophene-2-carboxylate.
What is the SMILES notation for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-bromothiophene-2-carboxylate?
The canonical SMILES for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-bromothiophene-2-carboxylate is C[C@H](OC(=O)c1ccc(Br)s1)c1nc2ccccc2s1.
What is the InChIKey of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-bromothiophene-2-carboxylate?
The InChIKey is DQBXZUVGNIPWQJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H10BrNO2S2/c1-8(18-14(17)11-6-7-12(15)19-11)13-16-9-4-2-3-5-10(9)20-13/h2-8H,1H3/t8-/m0/s1.
What are the key properties of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-bromothiophene-2-carboxylate?
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-bromothiophene-2-carboxylate has a molecular weight of 368.28 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-bromothiophene-2-carboxylate is sourced from PubChem (CID 7120966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).