2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]nonanoic acid

C25H29NO4S — CID 22341530

IUPAC2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]nonanoic acid
SMILESCCCCCCCC(C(=O)O)c1cccc(-c2ccc(CC3SC(=O)NC3=O)cc2)c1
InChIInChI=1S/C25H29NO4S/c1-2-3-4-5-6-10-21(24(28)29)20-9-7-8-19(16-20)18-13-11-17(12-14-18)15-22-23(27)26-25(30)31-22/h7-9,11-14,16,21-22H,2-6,10,15H2,1H3,(H,28,29)(H,26,27,30)
InChIKeyKQKSMZANAVZZGJ-UHFFFAOYSA-N
MW439.58 g/mol
LogP5.78
Rot. Bonds11

About 2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]nonanoic acid

2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]nonanoic acid (PubChem CID 22341530) has the molecular formula C25H29NO4S and a molecular weight of 439.58 g/mol. Its IUPAC name is 2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]nonanoic acid.

Molecular Properties

Compound Name2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]nonanoic acid
PubChem CID22341530
Molecular FormulaC25H29NO4S
Molecular Weight439.58 g/mol
Exact Mass439.18
IUPAC Name2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]nonanoic acid
SMILESCCCCCCCC(C(=O)O)c1cccc(-c2ccc(CC3SC(=O)NC3=O)cc2)c1
InChIInChI=1S/C25H29NO4S/c1-2-3-4-5-6-10-21(24(28)29)20-9-7-8-19(16-20)18-13-11-17(12-14-18)15-22-23(27)26-25(30)31-22/h7-9,11-14,16,21-22H,2-6,10,15H2,1H3,(H,28,29)(H,26,27,30)
InChIKeyKQKSMZANAVZZGJ-UHFFFAOYSA-N
XLogP5.78
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]-N-methyl-N-phenylacetamide
CID 10159792
N-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]carbamate
CID 22341438
2-(3-sulfanylphenyl)decanoic acid
CID 150411220
10-hydroxy-2-phenyloctadecanoic acid
CID 67642354
2-[[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]thiophen-2-yl]phenyl]methyl]-N-methyloctanamide
CID 158205954
5-[[4-[3-(3,5-dimethoxyphenyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 10216720
2-(3-nitrophenyl)heptanoic acid
CID 22640684
(Z)-2-(4-phenylphenyl)octadec-9-enoic acid
CID 163591600
N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-3-hydroxy-N-methylnaphthalene-2-carboxamide
CID 10368570
2-(4-fluorophenyl)nonanoic acid
CID 79434490
N-[[5-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]thiophen-3-yl]methyl]-N-methylbenzamide
CID 11282007
N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-4-[4-(2-methoxyethoxy)phenyl]-N-methylbenzamide
CID 10393435

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]nonanoic acid?
The IUPAC name of 2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]nonanoic acid (CID 22341530) is 2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]nonanoic acid.
What is the SMILES notation for 2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]nonanoic acid?
The canonical SMILES for 2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]nonanoic acid is CCCCCCCC(C(=O)O)c1cccc(-c2ccc(CC3SC(=O)NC3=O)cc2)c1.
What is the InChIKey of 2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]nonanoic acid?
The InChIKey is KQKSMZANAVZZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4S/c1-2-3-4-5-6-10-21(24(28)29)20-9-7-8-19(16-20)18-13-11-17(12-14-18)15-22-23(27)26-25(30)31-22/h7-9,11-14,16,21-22H,2-6,10,15H2,1H3,(H,28,29)(H,26,27,30).
What are the key properties of 2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]nonanoic acid?
2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]nonanoic acid has a molecular weight of 439.58 g/mol, XLogP of 5.78, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]nonanoic acid is sourced from PubChem (CID 22341530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).