2-chloro-N-[3-(dimethylamino)propyl]-4-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide

C21H23ClFN3O2S — CID 43965197

About 2-chloro-N-[3-(dimethylamino)propyl]-4-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide

2-chloro-N-[3-(dimethylamino)propyl]-4-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43965197) has the molecular formula C21H23ClFN3O2S and a molecular weight of 435.95 g/mol. Its IUPAC name is 2-chloro-N-[3-(dimethylamino)propyl]-4-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-(dimethylamino)propyl]-4-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 43965197
• Molecular Formula: C21H23ClFN3O2S
• Molecular Weight: 435.95 g/mol
• Exact Mass: 435.12
• IUPAC Name: 2-chloro-N-[3-(dimethylamino)propyl]-4-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
• SMILES: COc1ccc(C)c2sc(N(CCCN(C)C)C(=O)c3ccc(F)cc3Cl)nc12
• InChI: InChI=1S/C21H23ClFN3O2S/c1-13-6-9-17(28-4)18-19(13)29-21(24-18)26(11-5-10-25(2)3)20(27)15-8-7-14(23)12-16(15)22/h6-9,12H,5,10-11H2,1-4H3
• InChIKey: ULTGTGTUEZCZCI-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.95
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(dimethylamino)propyl]-4-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 2-chloro-N-[3-(dimethylamino)propyl]-4-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide (CID 43965197) is 2-chloro-N-[3-(dimethylamino)propyl]-4-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for 2-chloro-N-[3-(dimethylamino)propyl]-4-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for 2-chloro-N-[3-(dimethylamino)propyl]-4-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide is COc1ccc(C)c2sc(N(CCCN(C)C)C(=O)c3ccc(F)cc3Cl)nc12.

What is the InChIKey of 2-chloro-N-[3-(dimethylamino)propyl]-4-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is ULTGTGTUEZCZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O2S/c1-13-6-9-17(28-4)18-19(13)29-21(24-18)26(11-5-10-25(2)3)20(27)15-8-7-14(23)12-16(15)22/h6-9,12H,5,10-11H2,1-4H3.

What are the key properties of 2-chloro-N-[3-(dimethylamino)propyl]-4-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

2-chloro-N-[3-(dimethylamino)propyl]-4-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 435.95 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-(dimethylamino)propyl]-4-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43965197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).