N-(1,3-benzothiazol-2-yl)-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H25N5O2S2 — CID 17302309

About N-(1,3-benzothiazol-2-yl)-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1,3-benzothiazol-2-yl)-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17302309) has the molecular formula C24H25N5O2S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 17302309
• Molecular Formula: C24H25N5O2S2
• Molecular Weight: 479.63 g/mol
• Exact Mass: 479.14
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccc(OCC(C)C)cc1
• InChI: InChI=1S/C24H25N5O2S2/c1-4-13-29-22(17-9-11-18(12-10-17)31-14-16(2)3)27-28-24(29)32-15-21(30)26-23-25-19-7-5-6-8-20(19)33-23/h4-12,16H,1,13-15H2,2-3H3,(H,25,26,30)
• InChIKey: VMWOPLMWFYVJKP-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.63
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17302309) is N-(1,3-benzothiazol-2-yl)-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccc(OCC(C)C)cc1.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is VMWOPLMWFYVJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S2/c1-4-13-29-22(17-9-11-18(12-10-17)31-14-16(2)3)27-28-24(29)32-15-21(30)26-23-25-19-7-5-6-8-20(19)33-23/h4-12,16H,1,13-15H2,2-3H3,(H,25,26,30).

What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(1,3-benzothiazol-2-yl)-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 479.63 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17302309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).