[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1H-indazole-7-carboxylate

C19H20N4O3S — CID 75391744

About [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1H-indazole-7-carboxylate

[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1H-indazole-7-carboxylate (PubChem CID 75391744) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1H-indazole-7-carboxylate.

Molecular Properties

• Compound Name: [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1H-indazole-7-carboxylate
• PubChem CID: 75391744
• Molecular Formula: C19H20N4O3S
• Molecular Weight: 384.46 g/mol
• Exact Mass: 384.13
• IUPAC Name: [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1H-indazole-7-carboxylate
• SMILES: O=C(COC(=O)C1CCCc2cn[nH]c21)NCCc1nc2ccccc2s1
• InChI: InChI=1S/C19H20N4O3S/c24-16(20-9-8-17-22-14-6-1-2-7-15(14)27-17)11-26-19(25)13-5-3-4-12-10-21-23-18(12)13/h1-2,6-7,10,13H,3-5,8-9,11H2,(H,20,24)(H,21,23)
• InChIKey: KWWSMQCEHGIFAL-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.46
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1H-indazole-7-carboxylate?

The IUPAC name of [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1H-indazole-7-carboxylate (CID 75391744) is [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1H-indazole-7-carboxylate.

What is the SMILES notation for [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1H-indazole-7-carboxylate?

The canonical SMILES for [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1H-indazole-7-carboxylate is O=C(COC(=O)C1CCCc2cn[nH]c21)NCCc1nc2ccccc2s1.

What is the InChIKey of [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1H-indazole-7-carboxylate?

The InChIKey is KWWSMQCEHGIFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c24-16(20-9-8-17-22-14-6-1-2-7-15(14)27-17)11-26-19(25)13-5-3-4-12-10-21-23-18(12)13/h1-2,6-7,10,13H,3-5,8-9,11H2,(H,20,24)(H,21,23).

What are the key properties of [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1H-indazole-7-carboxylate?

[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1H-indazole-7-carboxylate has a molecular weight of 384.46 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1H-indazole-7-carboxylate is sourced from PubChem (CID 75391744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).