4-(dimethylamino)-N-(6-propan-2-yl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide

C22H27N3OS — CID 43984292

About 4-(dimethylamino)-N-(6-propan-2-yl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide

4-(dimethylamino)-N-(6-propan-2-yl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 43984292) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is 4-(dimethylamino)-N-(6-propan-2-yl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-N-(6-propan-2-yl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 43984292
• Molecular Formula: C22H27N3OS
• Molecular Weight: 381.55 g/mol
• Exact Mass: 381.19
• IUPAC Name: 4-(dimethylamino)-N-(6-propan-2-yl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: CCCn1/c(=N/C(=O)c2ccc(N(C)C)cc2)sc2cc(C(C)C)ccc21
• InChI: InChI=1S/C22H27N3OS/c1-6-13-25-19-12-9-17(15(2)3)14-20(19)27-22(25)23-21(26)16-7-10-18(11-8-16)24(4)5/h7-12,14-15H,6,13H2,1-5H3/b23-22-
• InChIKey: PALXYISXVBIEMW-FCQUAONHSA-N
• XLogP: 5.04
• TPSA: 37.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.55
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-(6-propan-2-yl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-(dimethylamino)-N-(6-propan-2-yl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide (CID 43984292) is 4-(dimethylamino)-N-(6-propan-2-yl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 4-(dimethylamino)-N-(6-propan-2-yl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 4-(dimethylamino)-N-(6-propan-2-yl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide is CCCn1/c(=N/C(=O)c2ccc(N(C)C)cc2)sc2cc(C(C)C)ccc21.

What is the InChIKey of 4-(dimethylamino)-N-(6-propan-2-yl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?

The InChIKey is PALXYISXVBIEMW-FCQUAONHSA-N. The full InChI is InChI=1S/C22H27N3OS/c1-6-13-25-19-12-9-17(15(2)3)14-20(19)27-22(25)23-21(26)16-7-10-18(11-8-16)24(4)5/h7-12,14-15H,6,13H2,1-5H3/b23-22-.

What are the key properties of 4-(dimethylamino)-N-(6-propan-2-yl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?

4-(dimethylamino)-N-(6-propan-2-yl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 381.55 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-N-(6-propan-2-yl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43984292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).