N-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-(dimethylsulfamoyl)-2-methylfuran-3-carboxamide

C21H26N4O5S3 — CID 3574370

About N-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-(dimethylsulfamoyl)-2-methylfuran-3-carboxamide

N-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-(dimethylsulfamoyl)-2-methylfuran-3-carboxamide (PubChem CID 3574370) has the molecular formula C21H26N4O5S3 and a molecular weight of 510.66 g/mol. Its IUPAC name is N-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-(dimethylsulfamoyl)-2-methylfuran-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-(dimethylsulfamoyl)-2-methylfuran-3-carboxamide
• PubChem CID: 3574370
• Molecular Formula: C21H26N4O5S3
• Molecular Weight: 510.66 g/mol
• Exact Mass: 510.11
• IUPAC Name: N-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-(dimethylsulfamoyl)-2-methylfuran-3-carboxamide
• SMILES: CCN(CC)C(=O)CSc1nc2ccc(NC(=O)c3cc(S(=O)(=O)N(C)C)oc3C)cc2s1
• InChI: InChI=1S/C21H26N4O5S3/c1-6-25(7-2)18(26)12-31-21-23-16-9-8-14(10-17(16)32-21)22-20(27)15-11-19(30-13(15)3)33(28,29)24(4)5/h8-11H,6-7,12H2,1-5H3,(H,22,27)
• InChIKey: OEZQQXSJDGPTDB-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 112.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.66
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-(dimethylsulfamoyl)-2-methylfuran-3-carboxamide?

The IUPAC name of N-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-(dimethylsulfamoyl)-2-methylfuran-3-carboxamide (CID 3574370) is N-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-(dimethylsulfamoyl)-2-methylfuran-3-carboxamide.

What is the SMILES notation for N-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-(dimethylsulfamoyl)-2-methylfuran-3-carboxamide?

The canonical SMILES for N-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-(dimethylsulfamoyl)-2-methylfuran-3-carboxamide is CCN(CC)C(=O)CSc1nc2ccc(NC(=O)c3cc(S(=O)(=O)N(C)C)oc3C)cc2s1.

What is the InChIKey of N-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-(dimethylsulfamoyl)-2-methylfuran-3-carboxamide?

The InChIKey is OEZQQXSJDGPTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S3/c1-6-25(7-2)18(26)12-31-21-23-16-9-8-14(10-17(16)32-21)22-20(27)15-11-19(30-13(15)3)33(28,29)24(4)5/h8-11H,6-7,12H2,1-5H3,(H,22,27).

What are the key properties of N-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-(dimethylsulfamoyl)-2-methylfuran-3-carboxamide?

N-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-(dimethylsulfamoyl)-2-methylfuran-3-carboxamide has a molecular weight of 510.66 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-(dimethylsulfamoyl)-2-methylfuran-3-carboxamide is sourced from PubChem (CID 3574370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).