N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(5-chlorothiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide

C19H18Cl2N2O2S2 — CID 44919431

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(5-chlorothiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(5-chlorothiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 44919431) has the molecular formula C19H18Cl2N2O2S2 and a molecular weight of 441.41 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(5-chlorothiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(5-chlorothiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide
• PubChem CID: 44919431
• Molecular Formula: C19H18Cl2N2O2S2
• Molecular Weight: 441.41 g/mol
• Exact Mass: 440.02
• IUPAC Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(5-chlorothiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide
• SMILES: Cc1cc(Cl)cc2sc(N(CC3CCCO3)C(=O)Cc3ccc(Cl)s3)nc12
• InChI: InChI=1S/C19H18Cl2N2O2S2/c1-11-7-12(20)8-15-18(11)22-19(27-15)23(10-13-3-2-6-25-13)17(24)9-14-4-5-16(21)26-14/h4-5,7-8,13H,2-3,6,9-10H2,1H3
• InChIKey: LRNCMTYLEFWHCD-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 42.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.41
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(5-chlorothiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide?

The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(5-chlorothiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide (CID 44919431) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(5-chlorothiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide.

What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(5-chlorothiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide?

The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(5-chlorothiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide is Cc1cc(Cl)cc2sc(N(CC3CCCO3)C(=O)Cc3ccc(Cl)s3)nc12.

What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(5-chlorothiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide?

The InChIKey is LRNCMTYLEFWHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O2S2/c1-11-7-12(20)8-15-18(11)22-19(27-15)23(10-13-3-2-6-25-13)17(24)9-14-4-5-16(21)26-14/h4-5,7-8,13H,2-3,6,9-10H2,1H3.

What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(5-chlorothiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide?

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(5-chlorothiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 441.41 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(5-chlorothiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 44919431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).