2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

C30H29N5O2S2 — CID 21165853

About 2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide (PubChem CID 21165853) has the molecular formula C30H29N5O2S2 and a molecular weight of 555.73 g/mol. Its IUPAC name is 2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
• PubChem CID: 21165853
• Molecular Formula: C30H29N5O2S2
• Molecular Weight: 555.73 g/mol
• Exact Mass: 555.18
• IUPAC Name: 2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
• SMILES: C=CCn1c(COc2ccc(C)c(C)c2)nnc1SCC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
• InChI: InChI=1S/C30H29N5O2S2/c1-5-14-35-27(17-37-24-12-7-20(3)21(4)16-24)33-34-30(35)38-18-28(36)31-23-10-8-22(9-11-23)29-32-25-13-6-19(2)15-26(25)39-29/h5-13,15-16H,1,14,17-18H2,2-4H3,(H,31,36)
• InChIKey: XQCFCJKBQRVVAG-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.73
LogP ≤ 5	6.98
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 2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?

The IUPAC name of 2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide (CID 21165853) is 2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide.

What is the SMILES notation for 2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?

The canonical SMILES for 2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide is C=CCn1c(COc2ccc(C)c(C)c2)nnc1SCC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1.

What is the InChIKey of 2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?

The InChIKey is XQCFCJKBQRVVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O2S2/c1-5-14-35-27(17-37-24-12-7-20(3)21(4)16-24)33-34-30(35)38-18-28(36)31-23-10-8-22(9-11-23)29-32-25-13-6-19(2)15-26(25)39-29/h5-13,15-16H,1,14,17-18H2,2-4H3,(H,31,36).

What are the key properties of 2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?

2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide has a molecular weight of 555.73 g/mol, XLogP of 6.98, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide is sourced from PubChem (CID 21165853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).