2-(2-chloro-6-fluorophenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one

C30H36ClFN4O3S — CID 59555032

About 2-(2-chloro-6-fluorophenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one

2-(2-chloro-6-fluorophenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one (PubChem CID 59555032) has the molecular formula C30H36ClFN4O3S and a molecular weight of 587.16 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(2-chloro-6-fluorophenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
• PubChem CID: 59555032
• Molecular Formula: C30H36ClFN4O3S
• Molecular Weight: 587.16 g/mol
• Exact Mass: 586.22
• IUPAC Name: 2-(2-chloro-6-fluorophenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
• SMILES: CC(C)CCN1C(=O)C(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)SC1c1c(F)cccc1Cl
• InChI: InChI=1S/C30H36ClFN4O3S/c1-19(2)10-16-36-28(38)25(40-29(36)27-22(31)7-5-8-23(27)32)18-26(37)34-14-12-21(13-15-34)35-17-11-20-6-3-4-9-24(20)33-30(35)39/h3-9,19,21,25,29H,10-18H2,1-2H3,(H,33,39)
• InChIKey: AXOJYAJVHOPTGH-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.16
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?

The IUPAC name of 2-(2-chloro-6-fluorophenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one (CID 59555032) is 2-(2-chloro-6-fluorophenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?

The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one is CC(C)CCN1C(=O)C(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)SC1c1c(F)cccc1Cl.

What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?

The InChIKey is AXOJYAJVHOPTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClFN4O3S/c1-19(2)10-16-36-28(38)25(40-29(36)27-22(31)7-5-8-23(27)32)18-26(37)34-14-12-21(13-15-34)35-17-11-20-6-3-4-9-24(20)33-30(35)39/h3-9,19,21,25,29H,10-18H2,1-2H3,(H,33,39).

What are the key properties of 2-(2-chloro-6-fluorophenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?

2-(2-chloro-6-fluorophenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one has a molecular weight of 587.16 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-6-fluorophenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 59555032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).