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

C21H16N2O3S2 — CID 2441014

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

[2-(4-methylanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate (PubChem CID 2441014) has the molecular formula C21H16N2O3S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-(4-methylanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
• PubChem CID: 2441014
• Molecular Formula: C21H16N2O3S2
• Molecular Weight: 408.50 g/mol
• Exact Mass: 408.06
• IUPAC Name: [2-(4-methylanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
• SMILES: Cc1ccc(NC(=O)COC(=O)c2ccc(-c3nc4ccccc4s3)s2)cc1
• InChI: InChI=1S/C21H16N2O3S2/c1-13-6-8-14(9-7-13)22-19(24)12-26-21(25)18-11-10-17(27-18)20-23-15-4-2-3-5-16(15)28-20/h2-11H,12H2,1H3,(H,22,24)
• InChIKey: RLUBROVYNNFYBI-UHFFFAOYSA-N
• XLogP: 5.13
• 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	408.50
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate (CID 2441014) is [2-(4-methylanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate.

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

The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate is Cc1ccc(NC(=O)COC(=O)c2ccc(-c3nc4ccccc4s3)s2)cc1.

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

The InChIKey is RLUBROVYNNFYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S2/c1-13-6-8-14(9-7-13)22-19(24)12-26-21(25)18-11-10-17(27-18)20-23-15-4-2-3-5-16(15)28-20/h2-11H,12H2,1H3,(H,22,24).

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

[2-(4-methylanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methylanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate is sourced from PubChem (CID 2441014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).