2-(2-(2-(2-(Dimethylamino)ethylamino)-3-fluorophenyl)-3-(3,3-dimethylbutyl)-4-oxothiazolidin-5-yl)acetic acid

HCID 76601992

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: CN(C)CCNc1c(F)cccc1C1SC(CC(=O)O)C(=O)N1CCC(C)(C)C
InChIKey: GULMPODVBKPOSO-UHFFFAOYSA-N
Molecular formula: C21H32FN3O3S
Average molar mass: 425.6 g/mol

Names & identifiers

Preferred name: 2-(2-(2-(2-(Dimethylamino)ethylamino)-3-fluorophenyl)-3-(3,3-dimethylbutyl)-4-oxothiazolidin-5-yl)acetic acid
IUPAC: 2-[2-[2-[2-(dimethylamino)ethylamino]-3-fluorophenyl]-3-(3,3-dimethylbutyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid

Names & synonyms

SCHEMBL2101755GULMPODVBKPOSO-UHFFFAOYSA-N2-(2-(2-(2-(dimethylamino)ethylamino)-3-fluorophenyl)-3-(3,3-dimethylbutyl)-4-oxothiazolidin-5-yl)acetic acid

Database identifiers

PubChem CID: 76601992

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 98.2 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 10
Heavy atoms: 29
Formal charge: 0
Complexity: 570

Related reactions

6 records

New reaction record

HRID 1149910As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 1224402As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 1695937As productuspto-grants-2012_04

HRID 1695938As reactantuspto-grants-2012_04

HRID 1695939As reactantuspto-grants-2012_04

HRID 2125113As productTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

Compound notes

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