[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate

C15H10BrN3O3S — CID 23991303

IUPAC[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESO=C(COC(=O)c1cncc(Br)c1)Nc1nc2ccccc2s1
InChIInChI=1S/C15H10BrN3O3S/c16-10-5-9(6-17-7-10)14(21)22-8-13(20)19-15-18-11-3-1-2-4-12(11)23-15/h1-7H,8H2,(H,18,19,20)
InChIKeyQAKXNXSQYJUFJE-UHFFFAOYSA-N
MW392.23 g/mol
LogP3.25
Rot. Bonds4

About [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate

[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate (PubChem CID 23991303) has the molecular formula C15H10BrN3O3S and a molecular weight of 392.23 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
PubChem CID23991303
Molecular FormulaC15H10BrN3O3S
Molecular Weight392.23 g/mol
Exact Mass390.96
IUPAC Name[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESO=C(COC(=O)c1cncc(Br)c1)Nc1nc2ccccc2s1
InChIInChI=1S/C15H10BrN3O3S/c16-10-5-9(6-17-7-10)14(21)22-8-13(20)19-15-18-11-3-1-2-4-12(11)23-15/h1-7H,8H2,(H,18,19,20)
InChIKeyQAKXNXSQYJUFJE-UHFFFAOYSA-N
XLogP3.25
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.23
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate
CID 790147
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] pyridine-3-carboxylate
CID 3952419
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 7993163
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 23791370
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2616356
phenacyl 5-bromopyridine-3-carboxylate
CID 2586792
3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide
CID 43120469
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2360510
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3339886
[2-(ethoxycarbonylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2629648
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate
CID 23908196
2-amino-N-(1,3-benzothiazol-2-yl)-5-bromopyridine-3-carboxamide
CID 62153414

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate (CID 23991303) is [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate is O=C(COC(=O)c1cncc(Br)c1)Nc1nc2ccccc2s1.
What is the InChIKey of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is QAKXNXSQYJUFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3O3S/c16-10-5-9(6-17-7-10)14(21)22-8-13(20)19-15-18-11-3-1-2-4-12(11)23-15/h1-7H,8H2,(H,18,19,20).
What are the key properties of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 392.23 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 23991303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).