N-(6-chloro-1,3-benzothiazol-2-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide

C20H16ClN3O2S2 — CID 27872219

About N-(6-chloro-1,3-benzothiazol-2-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide

N-(6-chloro-1,3-benzothiazol-2-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide (PubChem CID 27872219) has the molecular formula C20H16ClN3O2S2 and a molecular weight of 429.95 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(6-chloro-1,3-benzothiazol-2-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
• PubChem CID: 27872219
• Molecular Formula: C20H16ClN3O2S2
• Molecular Weight: 429.95 g/mol
• Exact Mass: 429.04
• IUPAC Name: N-(6-chloro-1,3-benzothiazol-2-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
• SMILES: Cc1ccc(OCc2nc(CC(=O)Nc3nc4ccc(Cl)cc4s3)cs2)cc1
• InChI: InChI=1S/C20H16ClN3O2S2/c1-12-2-5-15(6-3-12)26-10-19-22-14(11-27-19)9-18(25)24-20-23-16-7-4-13(21)8-17(16)28-20/h2-8,11H,9-10H2,1H3,(H,23,24,25)
• InChIKey: NVNKJRGXFLYDDT-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.95
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide?

The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide (CID 27872219) is N-(6-chloro-1,3-benzothiazol-2-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide.

What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide?

The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide is Cc1ccc(OCc2nc(CC(=O)Nc3nc4ccc(Cl)cc4s3)cs2)cc1.

What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide?

The InChIKey is NVNKJRGXFLYDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2S2/c1-12-2-5-15(6-3-12)26-10-19-22-14(11-27-19)9-18(25)24-20-23-16-7-4-13(21)8-17(16)28-20/h2-8,11H,9-10H2,1H3,(H,23,24,25).

What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide?

N-(6-chloro-1,3-benzothiazol-2-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide has a molecular weight of 429.95 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-1,3-benzothiazol-2-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 27872219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).