2-[5-chloro-6-(2-methylpyrazol-3-yl)-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)acetamide

C21H24ClN5O5S2 — CID 122681537

About 2-[5-chloro-6-(2-methylpyrazol-3-yl)-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)acetamide

2-[5-chloro-6-(2-methylpyrazol-3-yl)-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)acetamide (PubChem CID 122681537) has the molecular formula C21H24ClN5O5S2 and a molecular weight of 526.04 g/mol. Its IUPAC name is 2-[5-chloro-6-(2-methylpyrazol-3-yl)-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-chloro-6-(2-methylpyrazol-3-yl)-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)acetamide
• PubChem CID: 122681537
• Molecular Formula: C21H24ClN5O5S2
• Molecular Weight: 526.04 g/mol
• Exact Mass: 525.09
• IUPAC Name: 2-[5-chloro-6-(2-methylpyrazol-3-yl)-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)acetamide
• SMILES: COCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(Cl)c(-c3ccnn3C)cc2s1
• InChI: InChI=1S/C21H24ClN5O5S2/c1-27-16(5-6-24-27)13-9-17-15(10-14(13)22)26-21(33-17)19(34(30,31)8-7-32-2)20(29)23-11-18(28)25-12-3-4-12/h5-6,9-10,12,19H,3-4,7-8,11H2,1-2H3,(H,23,29)(H,25,28)
• InChIKey: AIFIOMDDSOFILH-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 132.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.04
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-6-(2-methylpyrazol-3-yl)-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)acetamide?

The IUPAC name of 2-[5-chloro-6-(2-methylpyrazol-3-yl)-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)acetamide (CID 122681537) is 2-[5-chloro-6-(2-methylpyrazol-3-yl)-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)acetamide.

What is the SMILES notation for 2-[5-chloro-6-(2-methylpyrazol-3-yl)-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)acetamide?

The canonical SMILES for 2-[5-chloro-6-(2-methylpyrazol-3-yl)-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)acetamide is COCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(Cl)c(-c3ccnn3C)cc2s1.

What is the InChIKey of 2-[5-chloro-6-(2-methylpyrazol-3-yl)-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)acetamide?

The InChIKey is AIFIOMDDSOFILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O5S2/c1-27-16(5-6-24-27)13-9-17-15(10-14(13)22)26-21(33-17)19(34(30,31)8-7-32-2)20(29)23-11-18(28)25-12-3-4-12/h5-6,9-10,12,19H,3-4,7-8,11H2,1-2H3,(H,23,29)(H,25,28).

What are the key properties of 2-[5-chloro-6-(2-methylpyrazol-3-yl)-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)acetamide?

2-[5-chloro-6-(2-methylpyrazol-3-yl)-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)acetamide has a molecular weight of 526.04 g/mol, XLogP of 1.85, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-6-(2-methylpyrazol-3-yl)-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)acetamide is sourced from PubChem (CID 122681537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).