7-methoxy-N-(6-methylsulfanyl-3-propyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide

C21H20N2O3S2 — CID 40889749

About 7-methoxy-N-(6-methylsulfanyl-3-propyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide

7-methoxy-N-(6-methylsulfanyl-3-propyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide (PubChem CID 40889749) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 7-methoxy-N-(6-methylsulfanyl-3-propyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 7-methoxy-N-(6-methylsulfanyl-3-propyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide
• PubChem CID: 40889749
• Molecular Formula: C21H20N2O3S2
• Molecular Weight: 412.54 g/mol
• Exact Mass: 412.09
• IUPAC Name: 7-methoxy-N-(6-methylsulfanyl-3-propyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide
• SMILES: CCCn1/c(=N/C(=O)c2cc3cccc(OC)c3o2)sc2cc(SC)ccc21
• InChI: InChI=1S/C21H20N2O3S2/c1-4-10-23-15-9-8-14(27-3)12-18(15)28-21(23)22-20(24)17-11-13-6-5-7-16(25-2)19(13)26-17/h5-9,11-12H,4,10H2,1-3H3/b22-21-
• InChIKey: HBUAMVSCLPFXIO-DQRAZIAOSA-N
• XLogP: 5.33
• TPSA: 56.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.54
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-N-(6-methylsulfanyl-3-propyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide?

The IUPAC name of 7-methoxy-N-(6-methylsulfanyl-3-propyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide (CID 40889749) is 7-methoxy-N-(6-methylsulfanyl-3-propyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide.

What is the SMILES notation for 7-methoxy-N-(6-methylsulfanyl-3-propyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide?

The canonical SMILES for 7-methoxy-N-(6-methylsulfanyl-3-propyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide is CCCn1/c(=N/C(=O)c2cc3cccc(OC)c3o2)sc2cc(SC)ccc21.

What is the InChIKey of 7-methoxy-N-(6-methylsulfanyl-3-propyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide?

The InChIKey is HBUAMVSCLPFXIO-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H20N2O3S2/c1-4-10-23-15-9-8-14(27-3)12-18(15)28-21(23)22-20(24)17-11-13-6-5-7-16(25-2)19(13)26-17/h5-9,11-12H,4,10H2,1-3H3/b22-21-.

What are the key properties of 7-methoxy-N-(6-methylsulfanyl-3-propyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide?

7-methoxy-N-(6-methylsulfanyl-3-propyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide has a molecular weight of 412.54 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-N-(6-methylsulfanyl-3-propyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 40889749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).