2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide

C20H22ClN3OS2 — CID 2359493

About 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide (PubChem CID 2359493) has the molecular formula C20H22ClN3OS2 and a molecular weight of 420.00 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide
• PubChem CID: 2359493
• Molecular Formula: C20H22ClN3OS2
• Molecular Weight: 420.00 g/mol
• Exact Mass: 419.09
• IUPAC Name: 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide
• SMILES: CCN(c1ccc(NC(=O)CSc2nc3cc(Cl)ccc3s2)cc1)C(C)C
• InChI: InChI=1S/C20H22ClN3OS2/c1-4-24(13(2)3)16-8-6-15(7-9-16)22-19(25)12-26-20-23-17-11-14(21)5-10-18(17)27-20/h5-11,13H,4,12H2,1-3H3,(H,22,25)
• InChIKey: AWUHZWZNPQDPLY-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.00
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide?

The IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide (CID 2359493) is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide.

What is the SMILES notation for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide?

The canonical SMILES for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide is CCN(c1ccc(NC(=O)CSc2nc3cc(Cl)ccc3s2)cc1)C(C)C.

What is the InChIKey of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide?

The InChIKey is AWUHZWZNPQDPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3OS2/c1-4-24(13(2)3)16-8-6-15(7-9-16)22-19(25)12-26-20-23-17-11-14(21)5-10-18(17)27-20/h5-11,13H,4,12H2,1-3H3,(H,22,25).

What are the key properties of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide?

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide has a molecular weight of 420.00 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide is sourced from PubChem (CID 2359493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).