5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]pentanamide

C30H33N3O2S2 — CID 54784043

About 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]pentanamide

5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]pentanamide (PubChem CID 54784043) has the molecular formula C30H33N3O2S2 and a molecular weight of 531.75 g/mol. Its IUPAC name is 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]pentanamide.

Molecular Properties

• Compound Name: 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]pentanamide
• PubChem CID: 54784043
• Molecular Formula: C30H33N3O2S2
• Molecular Weight: 531.75 g/mol
• Exact Mass: 531.20
• IUPAC Name: 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]pentanamide
• SMILES: Cc1ccc(C)c(OCCCC(C)(C)C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1
• InChI: InChI=1S/C30H33N3O2S2/c1-19-7-9-21(3)25(17-19)35-16-6-15-30(4,5)28(34)33-29(36)31-23-12-10-22(11-13-23)27-32-24-14-8-20(2)18-26(24)37-27/h7-14,17-18H,6,15-16H2,1-5H3,(H2,31,33,34,36)
• InChIKey: BDMXIZRWWNVOTA-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.75
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]pentanamide?

The IUPAC name of 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]pentanamide (CID 54784043) is 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]pentanamide.

What is the SMILES notation for 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]pentanamide?

The canonical SMILES for 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]pentanamide is Cc1ccc(C)c(OCCCC(C)(C)C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1.

What is the InChIKey of 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]pentanamide?

The InChIKey is BDMXIZRWWNVOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O2S2/c1-19-7-9-21(3)25(17-19)35-16-6-15-30(4,5)28(34)33-29(36)31-23-12-10-22(11-13-23)27-32-24-14-8-20(2)18-26(24)37-27/h7-14,17-18H,6,15-16H2,1-5H3,(H2,31,33,34,36).

What are the key properties of 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]pentanamide?

5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]pentanamide has a molecular weight of 531.75 g/mol, XLogP of 7.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]pentanamide is sourced from PubChem (CID 54784043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).