N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(furan-2-ylmethyl)benzamide

C23H22N2O4S2 — CID 30710912

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(furan-2-ylmethyl)benzamide

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(furan-2-ylmethyl)benzamide (PubChem CID 30710912) has the molecular formula C23H22N2O4S2 and a molecular weight of 454.57 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(furan-2-ylmethyl)benzamide
• PubChem CID: 30710912
• Molecular Formula: C23H22N2O4S2
• Molecular Weight: 454.57 g/mol
• Exact Mass: 454.10
• IUPAC Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(furan-2-ylmethyl)benzamide
• SMILES: CCSc1ccccc1C(=O)N(Cc1ccco1)c1nc2c(OC)ccc(OC)c2s1
• InChI: InChI=1S/C23H22N2O4S2/c1-4-30-19-10-6-5-9-16(19)22(26)25(14-15-8-7-13-29-15)23-24-20-17(27-2)11-12-18(28-3)21(20)31-23/h5-13H,4,14H2,1-3H3
• InChIKey: IKVIJCJOTFYOLV-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 64.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.57
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(furan-2-ylmethyl)benzamide?

The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(furan-2-ylmethyl)benzamide (CID 30710912) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(furan-2-ylmethyl)benzamide.

What is the SMILES notation for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(furan-2-ylmethyl)benzamide?

The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(furan-2-ylmethyl)benzamide is CCSc1ccccc1C(=O)N(Cc1ccco1)c1nc2c(OC)ccc(OC)c2s1.

What is the InChIKey of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(furan-2-ylmethyl)benzamide?

The InChIKey is IKVIJCJOTFYOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S2/c1-4-30-19-10-6-5-9-16(19)22(26)25(14-15-8-7-13-29-15)23-24-20-17(27-2)11-12-18(28-3)21(20)31-23/h5-13H,4,14H2,1-3H3.

What are the key properties of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(furan-2-ylmethyl)benzamide?

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(furan-2-ylmethyl)benzamide has a molecular weight of 454.57 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 30710912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).