(2,3,4,5,6-pentafluorophenyl) 6-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-6-oxohexanoate

C17H15F5N2O5S — CID 139516995

IUPAC(2,3,4,5,6-pentafluorophenyl) 6-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-6-oxohexanoate
SMILESO=C(CCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)NCCN1C(=O)CSC1=O
InChIInChI=1S/C17H15F5N2O5S/c18-11-12(19)14(21)16(15(22)13(11)20)29-10(27)4-2-1-3-8(25)23-5-6-24-9(26)7-30-17(24)28/h1-7H2,(H,23,25)
InChIKeyFHKMMHPBIVDWEC-UHFFFAOYSA-N
MW454.37 g/mol
LogP2.66
Rot. Bonds9

About (2,3,4,5,6-pentafluorophenyl) 6-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-6-oxohexanoate

(2,3,4,5,6-pentafluorophenyl) 6-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-6-oxohexanoate (PubChem CID 139516995) has the molecular formula C17H15F5N2O5S and a molecular weight of 454.37 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 6-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-6-oxohexanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 6-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-6-oxohexanoate
PubChem CID139516995
Molecular FormulaC17H15F5N2O5S
Molecular Weight454.37 g/mol
Exact Mass454.06
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 6-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-6-oxohexanoate
SMILESO=C(CCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)NCCN1C(=O)CSC1=O
InChIInChI=1S/C17H15F5N2O5S/c18-11-12(19)14(21)16(15(22)13(11)20)29-10(27)4-2-1-3-8(25)23-5-6-24-9(26)7-30-17(24)28/h1-7H2,(H,23,25)
InChIKeyFHKMMHPBIVDWEC-UHFFFAOYSA-N
XLogP2.66
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate
CID 43378323
5-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-(2-iodoethyl)pentanamide
CID 139517059
3-chloro-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide
CID 43470811
2-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
CID 63679671
2-[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl]sulfanyl-N-ethylacetamide
CID 167261153
2-[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide
CID 166506369
bis(2,3,4,5,6-pentafluorophenyl) nonanedioate
CID 14938956
2-cyano-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
CID 22689011
N'-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propyl]-N-methylpropanediamide
CID 166506283
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-nitroacetamide
CID 108814531
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791424
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767169

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 6-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-6-oxohexanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 6-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-6-oxohexanoate (CID 139516995) is (2,3,4,5,6-pentafluorophenyl) 6-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-6-oxohexanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 6-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-6-oxohexanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 6-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-6-oxohexanoate is O=C(CCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)NCCN1C(=O)CSC1=O.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 6-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-6-oxohexanoate?
The InChIKey is FHKMMHPBIVDWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F5N2O5S/c18-11-12(19)14(21)16(15(22)13(11)20)29-10(27)4-2-1-3-8(25)23-5-6-24-9(26)7-30-17(24)28/h1-7H2,(H,23,25).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 6-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-6-oxohexanoate?
(2,3,4,5,6-pentafluorophenyl) 6-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-6-oxohexanoate has a molecular weight of 454.37 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 6-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-6-oxohexanoate is sourced from PubChem (CID 139516995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).