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

C35H38N4O5S3 — CID 6193280

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

3-[4-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide (PubChem CID 6193280) has the molecular formula C35H38N4O5S3 and a molecular weight of 690.91 g/mol. Its IUPAC name is 3-[4-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-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-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide
• PubChem CID: 6193280
• Molecular Formula: C35H38N4O5S3
• Molecular Weight: 690.91 g/mol
• Exact Mass: 690.20
• IUPAC Name: 3-[4-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-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(CCc3ccc(OC)c(OC)c3)C2=O)c1
• InChI: InChI=1S/C35H38N4O5S3/c1-5-18-37(19-6-2)47(41,42)29-14-10-11-26(22-29)33-27(24-39(36-33)28-12-8-7-9-13-28)23-32-34(40)38(35(45)46-32)20-17-25-15-16-30(43-3)31(21-25)44-4/h7-16,21-24H,5-6,17-20H2,1-4H3/b32-23-
• InChIKey: XQQAVZJKNOTMFZ-SJIPCVTESA-N
• XLogP: 6.81
• TPSA: 93.97 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.91
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[2-(3,4-dimethoxyphenyl)ethyl]-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-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide (CID 6193280) is 3-[4-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-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-[2-(3,4-dimethoxyphenyl)ethyl]-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-[2-(3,4-dimethoxyphenyl)ethyl]-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(CCc3ccc(OC)c(OC)c3)C2=O)c1.

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

The InChIKey is XQQAVZJKNOTMFZ-SJIPCVTESA-N. The full InChI is InChI=1S/C35H38N4O5S3/c1-5-18-37(19-6-2)47(41,42)29-14-10-11-26(22-29)33-27(24-39(36-33)28-12-8-7-9-13-28)23-32-34(40)38(35(45)46-32)20-17-25-15-16-30(43-3)31(21-25)44-4/h7-16,21-24H,5-6,17-20H2,1-4H3/b32-23-.

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

3-[4-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide has a molecular weight of 690.91 g/mol, XLogP of 6.81, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide is sourced from PubChem (CID 6193280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).