5-[[4-[4-[1,3-benzothiazol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[4-[1,3-benzoxazol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[4-[methyl(pyrimidin-2-yl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C63H68N10O10S4 — CID 160786199

About 5-[[4-[4-[1,3-benzothiazol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[4-[1,3-benzoxazol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[4-[methyl(pyrimidin-2-yl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[4-[1,3-benzothiazol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[4-[1,3-benzoxazol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[4-[methyl(pyrimidin-2-yl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 160786199) has the molecular formula C63H68N10O10S4 and a molecular weight of 1253.56 g/mol. Its IUPAC name is 5-[[4-[4-[1,3-benzothiazol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[4-[1,3-benzoxazol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[4-[methyl(pyrimidin-2-yl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-[4-[1,3-benzothiazol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[4-[1,3-benzoxazol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[4-[methyl(pyrimidin-2-yl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 160786199
• Molecular Formula: C63H68N10O10S4
• Molecular Weight: 1253.56 g/mol
• Exact Mass: 1252.40
• IUPAC Name: 5-[[4-[4-[1,3-benzothiazol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[4-[1,3-benzoxazol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[4-[methyl(pyrimidin-2-yl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: CN(CCCCOc1ccc(CC2SC(=O)NC2=O)cc1)c1nc2ccccc2o1.CN(CCCCOc1ccc(CC2SC(=O)NC2=O)cc1)c1nc2ccccc2s1.CN(CCCCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ncccn1
• InChI: InChI=1S/C22H23N3O4S.C22H23N3O3S2.C19H22N4O3S/c2*1-25(21-23-17-6-2-3-7-18(17)29-21)12-4-5-13-28-16-10-8-15(9-11-16)14-19-20(26)24-22(27)30-19;1-23(18-20-9-4-10-21-18)11-2-3-12-26-15-7-5-14(6-8-15)13-16-17(24)22-19(25)27-16/h2*2-3,6-11,19H,4-5,12-14H2,1H3,(H,24,26,27);4-10,16H,2-3,11-13H2,1H3,(H,22,24,25)
• InChIKey: SBFWDTCGAKXACC-UHFFFAOYSA-N
• XLogP: 11.17
• TPSA: 240.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1253.56
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[1,3-benzothiazol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[4-[1,3-benzoxazol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[4-[methyl(pyrimidin-2-yl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[4-[4-[1,3-benzothiazol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[4-[1,3-benzoxazol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[4-[methyl(pyrimidin-2-yl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 160786199) is 5-[[4-[4-[1,3-benzothiazol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[4-[1,3-benzoxazol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[4-[methyl(pyrimidin-2-yl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[4-[4-[1,3-benzothiazol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[4-[1,3-benzoxazol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[4-[methyl(pyrimidin-2-yl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[4-[4-[1,3-benzothiazol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[4-[1,3-benzoxazol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[4-[methyl(pyrimidin-2-yl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CN(CCCCOc1ccc(CC2SC(=O)NC2=O)cc1)c1nc2ccccc2o1.CN(CCCCOc1ccc(CC2SC(=O)NC2=O)cc1)c1nc2ccccc2s1.CN(CCCCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ncccn1.

What is the InChIKey of 5-[[4-[4-[1,3-benzothiazol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[4-[1,3-benzoxazol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[4-[methyl(pyrimidin-2-yl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is SBFWDTCGAKXACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S.C22H23N3O3S2.C19H22N4O3S/c2*1-25(21-23-17-6-2-3-7-18(17)29-21)12-4-5-13-28-16-10-8-15(9-11-16)14-19-20(26)24-22(27)30-19;1-23(18-20-9-4-10-21-18)11-2-3-12-26-15-7-5-14(6-8-15)13-16-17(24)22-19(25)27-16/h2*2-3,6-11,19H,4-5,12-14H2,1H3,(H,24,26,27);4-10,16H,2-3,11-13H2,1H3,(H,22,24,25).

What are the key properties of 5-[[4-[4-[1,3-benzothiazol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[4-[1,3-benzoxazol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[4-[methyl(pyrimidin-2-yl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

5-[[4-[4-[1,3-benzothiazol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[4-[1,3-benzoxazol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[4-[methyl(pyrimidin-2-yl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 1253.56 g/mol, XLogP of 11.17, 27 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[4-[1,3-benzothiazol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[4-[1,3-benzoxazol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[4-[methyl(pyrimidin-2-yl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 160786199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).