2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-4-[(4-methyl-3-sulfanyloxyphenyl)methyl]-1,3-thiazole;ethane

C24H29N3O5S3 — CID 143759299

About 2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-4-[(4-methyl-3-sulfanyloxyphenyl)methyl]-1,3-thiazole;ethane

2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-4-[(4-methyl-3-sulfanyloxyphenyl)methyl]-1,3-thiazole;ethane (PubChem CID 143759299) has the molecular formula C24H29N3O5S3 and a molecular weight of 535.71 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-4-[(4-methyl-3-sulfanyloxyphenyl)methyl]-1,3-thiazole;ethane.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-4-[(4-methyl-3-sulfanyloxyphenyl)methyl]-1,3-thiazole;ethane
• PubChem CID: 143759299
• Molecular Formula: C24H29N3O5S3
• Molecular Weight: 535.71 g/mol
• Exact Mass: 535.13
• IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-4-[(4-methyl-3-sulfanyloxyphenyl)methyl]-1,3-thiazole;ethane
• SMILES: CC.Cc1ccc(Cc2csc(N3CCN(S(=O)(=O)c4ccc5c(c4)OCO5)CC3)n2)cc1OS
• InChI: InChI=1S/C22H23N3O5S3.C2H6/c1-15-2-3-16(11-20(15)30-31)10-17-13-32-22(23-17)24-6-8-25(9-7-24)33(26,27)18-4-5-19-21(12-18)29-14-28-19;1-2/h2-5,11-13,31H,6-10,14H2,1H3;1-2H3
• InChIKey: ALSWEOYATOERLS-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 81.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.71
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-4-[(4-methyl-3-sulfanyloxyphenyl)methyl]-1,3-thiazole;ethane?

The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-4-[(4-methyl-3-sulfanyloxyphenyl)methyl]-1,3-thiazole;ethane (CID 143759299) is 2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-4-[(4-methyl-3-sulfanyloxyphenyl)methyl]-1,3-thiazole;ethane.

What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-4-[(4-methyl-3-sulfanyloxyphenyl)methyl]-1,3-thiazole;ethane?

The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-4-[(4-methyl-3-sulfanyloxyphenyl)methyl]-1,3-thiazole;ethane is CC.Cc1ccc(Cc2csc(N3CCN(S(=O)(=O)c4ccc5c(c4)OCO5)CC3)n2)cc1OS.

What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-4-[(4-methyl-3-sulfanyloxyphenyl)methyl]-1,3-thiazole;ethane?

The InChIKey is ALSWEOYATOERLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S3.C2H6/c1-15-2-3-16(11-20(15)30-31)10-17-13-32-22(23-17)24-6-8-25(9-7-24)33(26,27)18-4-5-19-21(12-18)29-14-28-19;1-2/h2-5,11-13,31H,6-10,14H2,1H3;1-2H3.

What are the key properties of 2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-4-[(4-methyl-3-sulfanyloxyphenyl)methyl]-1,3-thiazole;ethane?

2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-4-[(4-methyl-3-sulfanyloxyphenyl)methyl]-1,3-thiazole;ethane has a molecular weight of 535.71 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-4-[(4-methyl-3-sulfanyloxyphenyl)methyl]-1,3-thiazole;ethane is sourced from PubChem (CID 143759299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).