N-(6-chloro-1,3-benzothiazol-2-yl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide

C19H17ClN2O2S3 — CID 51600039

About N-(6-chloro-1,3-benzothiazol-2-yl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide

N-(6-chloro-1,3-benzothiazol-2-yl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide (PubChem CID 51600039) has the molecular formula C19H17ClN2O2S3 and a molecular weight of 437.01 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(6-chloro-1,3-benzothiazol-2-yl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
• PubChem CID: 51600039
• Molecular Formula: C19H17ClN2O2S3
• Molecular Weight: 437.01 g/mol
• Exact Mass: 436.01
• IUPAC Name: N-(6-chloro-1,3-benzothiazol-2-yl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
• SMILES: O=C(COc1ccc(C2SCCCS2)cc1)Nc1nc2ccc(Cl)cc2s1
• InChI: InChI=1S/C19H17ClN2O2S3/c20-13-4-7-15-16(10-13)27-19(21-15)22-17(23)11-24-14-5-2-12(3-6-14)18-25-8-1-9-26-18/h2-7,10,18H,1,8-9,11H2,(H,21,22,23)
• InChIKey: LYEJGUSCHOYTTE-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.01
LogP ≤ 5	5.84
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-[4-(1,3-dithian-2-yl)phenoxy]acetamide?

The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide (CID 51600039) is N-(6-chloro-1,3-benzothiazol-2-yl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide.

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

The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide is O=C(COc1ccc(C2SCCCS2)cc1)Nc1nc2ccc(Cl)cc2s1.

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

The InChIKey is LYEJGUSCHOYTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O2S3/c20-13-4-7-15-16(10-13)27-19(21-15)22-17(23)11-24-14-5-2-12(3-6-14)18-25-8-1-9-26-18/h2-7,10,18H,1,8-9,11H2,(H,21,22,23).

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

N-(6-chloro-1,3-benzothiazol-2-yl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide has a molecular weight of 437.01 g/mol, XLogP of 5.84, 5 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-[4-(1,3-dithian-2-yl)phenoxy]acetamide is sourced from PubChem (CID 51600039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).