4-(4-chlorophenyl)sulfanyl-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide

C23H23ClN2OS2 — CID 41272315

About 4-(4-chlorophenyl)sulfanyl-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide

4-(4-chlorophenyl)sulfanyl-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide (PubChem CID 41272315) has the molecular formula C23H23ClN2OS2 and a molecular weight of 443.04 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)sulfanyl-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide
• PubChem CID: 41272315
• Molecular Formula: C23H23ClN2OS2
• Molecular Weight: 443.04 g/mol
• Exact Mass: 442.09
• IUPAC Name: 4-(4-chlorophenyl)sulfanyl-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide
• SMILES: O=C(CCCSc1ccc(Cl)cc1)Nc1nc(-c2ccc3c(c2)CCCC3)cs1
• InChI: InChI=1S/C23H23ClN2OS2/c24-19-9-11-20(12-10-19)28-13-3-6-22(27)26-23-25-21(15-29-23)18-8-7-16-4-1-2-5-17(16)14-18/h7-12,14-15H,1-6,13H2,(H,25,26,27)
• InChIKey: USHMVVMGEXXZTB-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.04
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide?

The IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide (CID 41272315) is 4-(4-chlorophenyl)sulfanyl-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide.

What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide?

The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide is O=C(CCCSc1ccc(Cl)cc1)Nc1nc(-c2ccc3c(c2)CCCC3)cs1.

What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide?

The InChIKey is USHMVVMGEXXZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2OS2/c24-19-9-11-20(12-10-19)28-13-3-6-22(27)26-23-25-21(15-29-23)18-8-7-16-4-1-2-5-17(16)14-18/h7-12,14-15H,1-6,13H2,(H,25,26,27).

What are the key properties of 4-(4-chlorophenyl)sulfanyl-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide?

4-(4-chlorophenyl)sulfanyl-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide has a molecular weight of 443.04 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)sulfanyl-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide is sourced from PubChem (CID 41272315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).