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

C14H9BrN2O4S — CID 1136482

IUPAC[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc(Br)o1)Nc1nc2ccccc2s1
InChIInChI=1S/C14H9BrN2O4S/c15-11-6-5-9(21-11)13(19)20-7-12(18)17-14-16-8-3-1-2-4-10(8)22-14/h1-6H,7H2,(H,16,17,18)
InChIKeyRUKUPMBFXXYEFX-UHFFFAOYSA-N
MW381.21 g/mol
LogP3.45
Rot. Bonds4

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

[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate (PubChem CID 1136482) has the molecular formula C14H9BrN2O4S and a molecular weight of 381.21 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate
PubChem CID1136482
Molecular FormulaC14H9BrN2O4S
Molecular Weight381.21 g/mol
Exact Mass379.95
IUPAC Name[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc(Br)o1)Nc1nc2ccccc2s1
InChIInChI=1S/C14H9BrN2O4S/c15-11-6-5-9(21-11)13(19)20-7-12(18)17-14-16-8-3-1-2-4-10(8)22-14/h1-6H,7H2,(H,16,17,18)
InChIKeyRUKUPMBFXXYEFX-UHFFFAOYSA-N
XLogP3.45
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.21
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-Ethoxy-2-benzothiazolyl)-2-furancarboxamide
CID 739343
N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methylfuran-2-carboxamide
CID 844341
N-(6-methoxy-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 670717
N-(6-acetamido-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 958627
N-(1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 715680
5-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 795005
N-(6-bromo-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 896391
N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)-2-furancarboxamide
CID 2445991
5-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 666312
N-(4,6-difluoro-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 2385407
Furan-2-carboxylic acid benzothiazol-2-ylcarbamoylmethyl ester
CID 649275
Furan-2-carboxylic acid (6-methyl-benzothiazol-2-ylcarbamoyl)-methyl ester
CID 652532

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate?
The IUPAC name of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate (CID 1136482) is [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate is O=C(COC(=O)c1ccc(Br)o1)Nc1nc2ccccc2s1.
What is the InChIKey of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate?
The InChIKey is RUKUPMBFXXYEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN2O4S/c15-11-6-5-9(21-11)13(19)20-7-12(18)17-14-16-8-3-1-2-4-10(8)22-14/h1-6H,7H2,(H,16,17,18).
What are the key properties of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate?
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate has a molecular weight of 381.21 g/mol, XLogP of 3.45, 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-bromofuran-2-carboxylate is sourced from PubChem (CID 1136482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).