4-[4-[(Z)-[3-[4-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide

C33H36N4O4S2 — CID 70697174

About 4-[4-[(Z)-[3-[4-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide

4-[4-[(Z)-[3-[4-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide (PubChem CID 70697174) has the molecular formula C33H36N4O4S2 and a molecular weight of 616.81 g/mol. Its IUPAC name is 4-[4-[(Z)-[3-[4-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide.

Molecular Properties

• Compound Name: 4-[4-[(Z)-[3-[4-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide
• PubChem CID: 70697174
• Molecular Formula: C33H36N4O4S2
• Molecular Weight: 616.81 g/mol
• Exact Mass: 616.22
• IUPAC Name: 4-[4-[(Z)-[3-[4-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide
• SMILES: CN1CCN(CCCCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(C(N)=O)cc5)cc4)SC3=S)cc2)CC1
• InChI: InChI=1S/C33H36N4O4S2/c1-35-18-20-36(21-19-35)17-3-2-4-22-40-27-15-9-26(10-16-27)37-32(39)30(43-33(37)42)23-24-5-11-28(12-6-24)41-29-13-7-25(8-14-29)31(34)38/h5-16,23H,2-4,17-22H2,1H3,(H2,34,38)/b30-23-
• InChIKey: OFPUGBCEJZJYJD-WMMMYUQOSA-N
• XLogP: 5.78
• TPSA: 88.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.81
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 4-[4-[(Z)-[3-[4-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide?

The IUPAC name of 4-[4-[(Z)-[3-[4-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide (CID 70697174) is 4-[4-[(Z)-[3-[4-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide.

What is the SMILES notation for 4-[4-[(Z)-[3-[4-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide?

The canonical SMILES for 4-[4-[(Z)-[3-[4-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide is CN1CCN(CCCCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(C(N)=O)cc5)cc4)SC3=S)cc2)CC1.

What is the InChIKey of 4-[4-[(Z)-[3-[4-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide?

The InChIKey is OFPUGBCEJZJYJD-WMMMYUQOSA-N. The full InChI is InChI=1S/C33H36N4O4S2/c1-35-18-20-36(21-19-35)17-3-2-4-22-40-27-15-9-26(10-16-27)37-32(39)30(43-33(37)42)23-24-5-11-28(12-6-24)41-29-13-7-25(8-14-29)31(34)38/h5-16,23H,2-4,17-22H2,1H3,(H2,34,38)/b30-23-.

What are the key properties of 4-[4-[(Z)-[3-[4-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide?

4-[4-[(Z)-[3-[4-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide has a molecular weight of 616.81 g/mol, XLogP of 5.78, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(Z)-[3-[4-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide is sourced from PubChem (CID 70697174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).