N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-methylbenzamide

C24H23N3O3S2 — CID 17459725

About N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-methylbenzamide

N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-methylbenzamide (PubChem CID 17459725) has the molecular formula C24H23N3O3S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-methylbenzamide
• PubChem CID: 17459725
• Molecular Formula: C24H23N3O3S2
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.12
• IUPAC Name: N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-methylbenzamide
• SMILES: CC(c1nc2ccccc2s1)N(C)C(=O)c1ccccc1SCC(=O)NCc1ccco1
• InChI: InChI=1S/C24H23N3O3S2/c1-16(23-26-19-10-4-6-12-21(19)32-23)27(2)24(29)18-9-3-5-11-20(18)31-15-22(28)25-14-17-8-7-13-30-17/h3-13,16H,14-15H2,1-2H3,(H,25,28)
• InChIKey: BWFPEVXJCZKVFC-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 75.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.60
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-methylbenzamide?

The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-methylbenzamide (CID 17459725) is N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-methylbenzamide.

What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-methylbenzamide?

The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-methylbenzamide is CC(c1nc2ccccc2s1)N(C)C(=O)c1ccccc1SCC(=O)NCc1ccco1.

What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-methylbenzamide?

The InChIKey is BWFPEVXJCZKVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S2/c1-16(23-26-19-10-4-6-12-21(19)32-23)27(2)24(29)18-9-3-5-11-20(18)31-15-22(28)25-14-17-8-7-13-30-17/h3-13,16H,14-15H2,1-2H3,(H,25,28).

What are the key properties of N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-methylbenzamide?

N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-methylbenzamide has a molecular weight of 465.60 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-methylbenzamide is sourced from PubChem (CID 17459725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).