3-[[3-(2,3-dihydro-1-benzothiophene-2-carbonyl)-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide

C21H23N3O3S3 — CID 24593515

About 3-[[3-(2,3-dihydro-1-benzothiophene-2-carbonyl)-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide

3-[[3-(2,3-dihydro-1-benzothiophene-2-carbonyl)-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 24593515) has the molecular formula C21H23N3O3S3 and a molecular weight of 461.63 g/mol. Its IUPAC name is 3-[[3-(2,3-dihydro-1-benzothiophene-2-carbonyl)-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[[3-(2,3-dihydro-1-benzothiophene-2-carbonyl)-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 24593515
• Molecular Formula: C21H23N3O3S3
• Molecular Weight: 461.63 g/mol
• Exact Mass: 461.09
• IUPAC Name: 3-[[3-(2,3-dihydro-1-benzothiophene-2-carbonyl)-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide
• SMILES: CC1CN(C(=O)C2Cc3ccccc3S2)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1
• InChI: InChI=1S/C21H23N3O3S3/c1-14-13-24(20(25)19-11-15-7-4-5-10-18(15)29-19)21(28-14)22-16-8-6-9-17(12-16)30(26,27)23(2)3/h4-10,12,14,19H,11,13H2,1-3H3/b22-21-
• InChIKey: IMFGSUINQCGDIE-DQRAZIAOSA-N
• XLogP: 3.61
• TPSA: 70.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.63
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2,3-dihydro-1-benzothiophene-2-carbonyl)-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 3-[[3-(2,3-dihydro-1-benzothiophene-2-carbonyl)-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide (CID 24593515) is 3-[[3-(2,3-dihydro-1-benzothiophene-2-carbonyl)-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 3-[[3-(2,3-dihydro-1-benzothiophene-2-carbonyl)-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 3-[[3-(2,3-dihydro-1-benzothiophene-2-carbonyl)-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide is CC1CN(C(=O)C2Cc3ccccc3S2)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1.

What is the InChIKey of 3-[[3-(2,3-dihydro-1-benzothiophene-2-carbonyl)-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide?

The InChIKey is IMFGSUINQCGDIE-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H23N3O3S3/c1-14-13-24(20(25)19-11-15-7-4-5-10-18(15)29-19)21(28-14)22-16-8-6-9-17(12-16)30(26,27)23(2)3/h4-10,12,14,19H,11,13H2,1-3H3/b22-21-.

What are the key properties of 3-[[3-(2,3-dihydro-1-benzothiophene-2-carbonyl)-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide?

3-[[3-(2,3-dihydro-1-benzothiophene-2-carbonyl)-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 461.63 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(2,3-dihydro-1-benzothiophene-2-carbonyl)-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 24593515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).