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

C31H30N4O4S3 — CID 4701265

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

N,N-diethyl-3-[4-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide (PubChem CID 4701265) has the molecular formula C31H30N4O4S3 and a molecular weight of 618.81 g/mol. Its IUPAC name is N,N-diethyl-3-[4-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N,N-diethyl-3-[4-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide
• PubChem CID: 4701265
• Molecular Formula: C31H30N4O4S3
• Molecular Weight: 618.81 g/mol
• Exact Mass: 618.14
• IUPAC Name: N,N-diethyl-3-[4-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide
• SMILES: CCN(CC)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)N(Cc3ccc(OC)cc3)C2=O)c1
• InChI: InChI=1S/C31H30N4O4S3/c1-4-33(5-2)42(37,38)27-13-9-10-23(18-27)29-24(21-35(32-29)25-11-7-6-8-12-25)19-28-30(36)34(31(40)41-28)20-22-14-16-26(39-3)17-15-22/h6-19,21H,4-5,20H2,1-3H3
• InChIKey: AXGABNQDORUFEA-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 84.74 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.81
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide?

The IUPAC name of N,N-diethyl-3-[4-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide (CID 4701265) is N,N-diethyl-3-[4-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide.

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

The canonical SMILES for N,N-diethyl-3-[4-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)N(Cc3ccc(OC)cc3)C2=O)c1.

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

The InChIKey is AXGABNQDORUFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O4S3/c1-4-33(5-2)42(37,38)27-13-9-10-23(18-27)29-24(21-35(32-29)25-11-7-6-8-12-25)19-28-30(36)34(31(40)41-28)20-22-14-16-26(39-3)17-15-22/h6-19,21H,4-5,20H2,1-3H3.

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

N,N-diethyl-3-[4-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide has a molecular weight of 618.81 g/mol, XLogP of 5.98, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-3-[4-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 4701265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).