2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidin-4-one;hydron;chloride

C26H29ClN4O4S — CID 2999442

About 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidin-4-one;hydron;chloride

2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidin-4-one;hydron;chloride (PubChem CID 2999442) has the molecular formula C26H29ClN4O4S and a molecular weight of 529.06 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidin-4-one;hydron;chloride.

Molecular Properties

• Compound Name: 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidin-4-one;hydron;chloride
• PubChem CID: 2999442
• Molecular Formula: C26H29ClN4O4S
• Molecular Weight: 529.06 g/mol
• Exact Mass: 528.16
• IUPAC Name: 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidin-4-one;hydron;chloride
• SMILES: O=C1CSC(c2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)N1CCN1CCOCC1.[Cl-].[H+]
• InChI: InChI=1S/C26H28N4O4S.ClH/c31-24-18-35-26(29(24)9-8-28-10-12-32-13-11-28)21-17-30(20-4-2-1-3-5-20)27-25(21)19-6-7-22-23(16-19)34-15-14-33-22;/h1-7,16-17,26H,8-15,18H2;1H
• InChIKey: NIWNMBBGFUZLNU-UHFFFAOYSA-N
• XLogP: 0.33
• TPSA: 69.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.06
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidin-4-one;hydron;chloride?

The IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidin-4-one;hydron;chloride (CID 2999442) is 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidin-4-one;hydron;chloride.

What is the SMILES notation for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidin-4-one;hydron;chloride?

The canonical SMILES for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidin-4-one;hydron;chloride is O=C1CSC(c2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)N1CCN1CCOCC1.[Cl-].[H+].

What is the InChIKey of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidin-4-one;hydron;chloride?

The InChIKey is NIWNMBBGFUZLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S.ClH/c31-24-18-35-26(29(24)9-8-28-10-12-32-13-11-28)21-17-30(20-4-2-1-3-5-20)27-25(21)19-6-7-22-23(16-19)34-15-14-33-22;/h1-7,16-17,26H,8-15,18H2;1H.

What are the key properties of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidin-4-one;hydron;chloride?

2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidin-4-one;hydron;chloride has a molecular weight of 529.06 g/mol, XLogP of 0.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidin-4-one;hydron;chloride is sourced from PubChem (CID 2999442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).