[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate

C21H15BrN2O4S — CID 2335783

IUPAC[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESCc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4ccc(Br)o4)cc3)sc2c1
InChIInChI=1S/C21H15BrN2O4S/c1-12-2-7-15-17(10-12)29-20(24-15)13-3-5-14(6-4-13)23-19(25)11-27-21(26)16-8-9-18(22)28-16/h2-10H,11H2,1H3,(H,23,25)
InChIKeyFEUSUMOGHXMVBM-UHFFFAOYSA-N
MW471.33 g/mol
LogP5.42
Rot. Bonds5

About [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate

[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate (PubChem CID 2335783) has the molecular formula C21H15BrN2O4S and a molecular weight of 471.33 g/mol. Its IUPAC name is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate
PubChem CID2335783
Molecular FormulaC21H15BrN2O4S
Molecular Weight471.33 g/mol
Exact Mass469.99
IUPAC Name[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESCc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4ccc(Br)o4)cc3)sc2c1
InChIInChI=1S/C21H15BrN2O4S/c1-12-2-7-15-17(10-12)29-20(24-15)13-3-5-14(6-4-13)23-19(25)11-27-21(26)16-8-9-18(22)28-16/h2-10H,11H2,1H3,(H,23,25)
InChIKeyFEUSUMOGHXMVBM-UHFFFAOYSA-N
XLogP5.42
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.33
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate (CID 2335783) is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate is Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4ccc(Br)o4)cc3)sc2c1.
What is the InChIKey of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The InChIKey is FEUSUMOGHXMVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2O4S/c1-12-2-7-15-17(10-12)29-20(24-15)13-3-5-14(6-4-13)23-19(25)11-27-21(26)16-8-9-18(22)28-16/h2-10H,11H2,1H3,(H,23,25).
What are the key properties of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate has a molecular weight of 471.33 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 2335783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).