[2-(4-bromoanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate

C20H13BrN2O3S2 — CID 167928208

About [2-(4-bromoanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate

[2-(4-bromoanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate (PubChem CID 167928208) has the molecular formula C20H13BrN2O3S2 and a molecular weight of 473.37 g/mol. Its IUPAC name is [2-(4-bromoanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-(4-bromoanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
• PubChem CID: 167928208
• Molecular Formula: C20H13BrN2O3S2
• Molecular Weight: 473.37 g/mol
• Exact Mass: 471.96
• IUPAC Name: [2-(4-bromoanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
• SMILES: O=C(COC(=O)c1ccc(-c2nc3ccccc3s2)s1)Nc1ccc(Br)cc1
• InChI: InChI=1S/C20H13BrN2O3S2/c21-12-5-7-13(8-6-12)22-18(24)11-26-20(25)17-10-9-16(27-17)19-23-14-3-1-2-4-15(14)28-19/h1-10H,11H2,(H,22,24)
• InChIKey: PZCGTRNMRVRRDO-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.37
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?

The IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate (CID 167928208) is [2-(4-bromoanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate.

What is the SMILES notation for [2-(4-bromoanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?

The canonical SMILES for [2-(4-bromoanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate is O=C(COC(=O)c1ccc(-c2nc3ccccc3s2)s1)Nc1ccc(Br)cc1.

What is the InChIKey of [2-(4-bromoanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?

The InChIKey is PZCGTRNMRVRRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN2O3S2/c21-12-5-7-13(8-6-12)22-18(24)11-26-20(25)17-10-9-16(27-17)19-23-14-3-1-2-4-15(14)28-19/h1-10H,11H2,(H,22,24).

What are the key properties of [2-(4-bromoanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?

[2-(4-bromoanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate has a molecular weight of 473.37 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-bromoanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate is sourced from PubChem (CID 167928208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).