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

C33H34N4O4S3 — CID 6193662

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

3-[4-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide (PubChem CID 6193662) has the molecular formula C33H34N4O4S3 and a molecular weight of 646.86 g/mol. Its IUPAC name is 3-[4-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[4-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide
• PubChem CID: 6193662
• Molecular Formula: C33H34N4O4S3
• Molecular Weight: 646.86 g/mol
• Exact Mass: 646.17
• IUPAC Name: 3-[4-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide
• SMILES: CCCN(CCC)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)c1
• InChI: InChI=1S/C33H34N4O4S3/c1-4-18-35(19-5-2)44(39,40)29-13-9-10-25(20-29)31-26(23-37(34-31)27-11-7-6-8-12-27)21-30-32(38)36(33(42)43-30)22-24-14-16-28(41-3)17-15-24/h6-17,20-21,23H,4-5,18-19,22H2,1-3H3/b30-21-
• InChIKey: GMFXRXHEJMFRLN-OFWBYEQRSA-N
• XLogP: 6.76
• TPSA: 84.74 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.86
LogP ≤ 5	6.76
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 3-[4-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide?

The IUPAC name of 3-[4-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide (CID 6193662) is 3-[4-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide.

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

The canonical SMILES for 3-[4-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide is CCCN(CCC)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)c1.

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

The InChIKey is GMFXRXHEJMFRLN-OFWBYEQRSA-N. The full InChI is InChI=1S/C33H34N4O4S3/c1-4-18-35(19-5-2)44(39,40)29-13-9-10-25(20-29)31-26(23-37(34-31)27-11-7-6-8-12-27)21-30-32(38)36(33(42)43-30)22-24-14-16-28(41-3)17-15-24/h6-17,20-21,23H,4-5,18-19,22H2,1-3H3/b30-21-.

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

3-[4-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide has a molecular weight of 646.86 g/mol, XLogP of 6.76, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide is sourced from PubChem (CID 6193662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).