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

C31H32N4O4S2 — CID 70697173

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

3-[4-[(Z)-[3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide (PubChem CID 70697173) has the molecular formula C31H32N4O4S2 and a molecular weight of 588.76 g/mol. Its IUPAC name is 3-[4-[(Z)-[3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide.

Molecular Properties

• Compound Name: 3-[4-[(Z)-[3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide
• PubChem CID: 70697173
• Molecular Formula: C31H32N4O4S2
• Molecular Weight: 588.76 g/mol
• Exact Mass: 588.19
• IUPAC Name: 3-[4-[(Z)-[3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide
• SMILES: CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5cccc(C(N)=O)c5)cc4)SC3=S)cc2)CC1
• InChI: InChI=1S/C31H32N4O4S2/c1-33-15-17-34(18-16-33)14-3-19-38-25-12-8-24(9-13-25)35-30(37)28(41-31(35)40)20-22-6-10-26(11-7-22)39-27-5-2-4-23(21-27)29(32)36/h2,4-13,20-21H,3,14-19H2,1H3,(H2,32,36)/b28-20-
• InChIKey: CDSCWARZCDEAKD-RRAHZORUSA-N
• XLogP: 5.00
• TPSA: 88.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.76
LogP ≤ 5	5.00
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 3-[4-[(Z)-[3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide?

The IUPAC name of 3-[4-[(Z)-[3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide (CID 70697173) is 3-[4-[(Z)-[3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide.

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

The canonical SMILES for 3-[4-[(Z)-[3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide is CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5cccc(C(N)=O)c5)cc4)SC3=S)cc2)CC1.

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

The InChIKey is CDSCWARZCDEAKD-RRAHZORUSA-N. The full InChI is InChI=1S/C31H32N4O4S2/c1-33-15-17-34(18-16-33)14-3-19-38-25-12-8-24(9-13-25)35-30(37)28(41-31(35)40)20-22-6-10-26(11-7-22)39-27-5-2-4-23(21-27)29(32)36/h2,4-13,20-21H,3,14-19H2,1H3,(H2,32,36)/b28-20-.

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

3-[4-[(Z)-[3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide has a molecular weight of 588.76 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(Z)-[3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide is sourced from PubChem (CID 70697173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).