4-benzylsulfanyl-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide

C22H25ClN2O2S2 — CID 42523593

About 4-benzylsulfanyl-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide

4-benzylsulfanyl-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide (PubChem CID 42523593) has the molecular formula C22H25ClN2O2S2 and a molecular weight of 449.04 g/mol. Its IUPAC name is 4-benzylsulfanyl-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide.

Molecular Properties

• Compound Name: 4-benzylsulfanyl-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
• PubChem CID: 42523593
• Molecular Formula: C22H25ClN2O2S2
• Molecular Weight: 449.04 g/mol
• Exact Mass: 448.10
• IUPAC Name: 4-benzylsulfanyl-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
• SMILES: CCOCCn1/c(=N/C(=O)CCCSCc2ccccc2)sc2cc(Cl)ccc21
• InChI: InChI=1S/C22H25ClN2O2S2/c1-2-27-13-12-25-19-11-10-18(23)15-20(19)29-22(25)24-21(26)9-6-14-28-16-17-7-4-3-5-8-17/h3-5,7-8,10-11,15H,2,6,9,12-14,16H2,1H3/b24-22-
• InChIKey: SMDVTHUIAWOCRX-GYHWCHFESA-N
• XLogP: 5.53
• TPSA: 43.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.04
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide?

The IUPAC name of 4-benzylsulfanyl-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide (CID 42523593) is 4-benzylsulfanyl-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide.

What is the SMILES notation for 4-benzylsulfanyl-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide?

The canonical SMILES for 4-benzylsulfanyl-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide is CCOCCn1/c(=N/C(=O)CCCSCc2ccccc2)sc2cc(Cl)ccc21.

What is the InChIKey of 4-benzylsulfanyl-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide?

The InChIKey is SMDVTHUIAWOCRX-GYHWCHFESA-N. The full InChI is InChI=1S/C22H25ClN2O2S2/c1-2-27-13-12-25-19-11-10-18(23)15-20(19)29-22(25)24-21(26)9-6-14-28-16-17-7-4-3-5-8-17/h3-5,7-8,10-11,15H,2,6,9,12-14,16H2,1H3/b24-22-.

What are the key properties of 4-benzylsulfanyl-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide?

4-benzylsulfanyl-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide has a molecular weight of 449.04 g/mol, XLogP of 5.53, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzylsulfanyl-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide is sourced from PubChem (CID 42523593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).