N,N-diethyl-3-[4-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide

C26H28N4O3S3 — CID 2002121

About N,N-diethyl-3-[4-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide

N,N-diethyl-3-[4-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide (PubChem CID 2002121) has the molecular formula C26H28N4O3S3 and a molecular weight of 540.74 g/mol. Its IUPAC name is N,N-diethyl-3-[4-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N,N-diethyl-3-[4-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide
• PubChem CID: 2002121
• Molecular Formula: C26H28N4O3S3
• Molecular Weight: 540.74 g/mol
• Exact Mass: 540.13
• IUPAC Name: N,N-diethyl-3-[4-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide
• SMILES: CCN(CC)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(C(C)C)C2=O)c1
• InChI: InChI=1S/C26H28N4O3S3/c1-5-28(6-2)36(32,33)22-14-10-11-19(15-22)24-20(17-29(27-24)21-12-8-7-9-13-21)16-23-25(31)30(18(3)4)26(34)35-23/h7-18H,5-6H2,1-4H3/b23-16+
• InChIKey: PEOIKFZJQMJEAT-XQNSMLJCSA-N
• XLogP: 5.18
• TPSA: 75.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.74
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[4-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide?

The IUPAC name of N,N-diethyl-3-[4-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide (CID 2002121) is N,N-diethyl-3-[4-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide.

What is the SMILES notation for N,N-diethyl-3-[4-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide?

The canonical SMILES for N,N-diethyl-3-[4-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(C(C)C)C2=O)c1.

What is the InChIKey of N,N-diethyl-3-[4-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide?

The InChIKey is PEOIKFZJQMJEAT-XQNSMLJCSA-N. The full InChI is InChI=1S/C26H28N4O3S3/c1-5-28(6-2)36(32,33)22-14-10-11-19(15-22)24-20(17-29(27-24)21-12-8-7-9-13-21)16-23-25(31)30(18(3)4)26(34)35-23/h7-18H,5-6H2,1-4H3/b23-16+.

What are the key properties of N,N-diethyl-3-[4-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide?

N,N-diethyl-3-[4-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide has a molecular weight of 540.74 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-3-[4-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 2002121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).