3-[[4-(2,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide

C24H29N3O5S2 — CID 26860535

About 3-[[4-(2,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide

3-[[4-(2,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 26860535) has the molecular formula C24H29N3O5S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is 3-[[4-(2,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[[4-(2,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 26860535
• Molecular Formula: C24H29N3O5S2
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.15
• IUPAC Name: 3-[[4-(2,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide
• SMILES: COc1ccc(OC)c(-c2cs/c(=N\c3cccc(S(=O)(=O)N(C)C)c3)n2C[C@H]2CCCO2)c1
• InChI: InChI=1S/C24H29N3O5S2/c1-26(2)34(28,29)20-9-5-7-17(13-20)25-24-27(15-19-8-6-12-32-19)22(16-33-24)21-14-18(30-3)10-11-23(21)31-4/h5,7,9-11,13-14,16,19H,6,8,12,15H2,1-4H3/b25-24-/t19-/m1/s1
• InChIKey: VKRDEACEDVZGHO-KRXRYSOXSA-N
• XLogP: 3.90
• TPSA: 82.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 3-[[4-(2,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide (CID 26860535) is 3-[[4-(2,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 3-[[4-(2,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 3-[[4-(2,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide is COc1ccc(OC)c(-c2cs/c(=N\c3cccc(S(=O)(=O)N(C)C)c3)n2C[C@H]2CCCO2)c1.

What is the InChIKey of 3-[[4-(2,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide?

The InChIKey is VKRDEACEDVZGHO-KRXRYSOXSA-N. The full InChI is InChI=1S/C24H29N3O5S2/c1-26(2)34(28,29)20-9-5-7-17(13-20)25-24-27(15-19-8-6-12-32-19)22(16-33-24)21-14-18(30-3)10-11-23(21)31-4/h5,7,9-11,13-14,16,19H,6,8,12,15H2,1-4H3/b25-24-/t19-/m1/s1.

What are the key properties of 3-[[4-(2,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide?

3-[[4-(2,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 503.65 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 26860535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).