[(2S,3S)-4-(dimethylamino)-1-(1,1-dioxo-1,3-thiazolidin-3-yl)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium

C21H25FN3O4S+ — CID 91895777

IUPAC[(2S,3S)-4-(dimethylamino)-1-(1,1-dioxo-1,3-thiazolidin-3-yl)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium
SMILESCN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H]([NH3+])C(=O)N1CCS(=O)(=O)C1
InChIInChI=1S/C21H24FN3O4S/c1-24(2)20(26)18(19(23)21(27)25-11-12-30(28,29)13-25)16-5-3-14(4-6-16)15-7-9-17(22)10-8-15/h3-10,18-19H,11-13,23H2,1-2H3/p+1/t18-,19-/m0/s1
InChIKeySCNYUSHJIIGMAU-OALUTQOASA-O
MW434.51 g/mol
LogP0.49
Rot. Bonds5

About [(2S,3S)-4-(dimethylamino)-1-(1,1-dioxo-1,3-thiazolidin-3-yl)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium

[(2S,3S)-4-(dimethylamino)-1-(1,1-dioxo-1,3-thiazolidin-3-yl)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium (PubChem CID 91895777) has the molecular formula C21H25FN3O4S+ and a molecular weight of 434.51 g/mol. Its IUPAC name is [(2S,3S)-4-(dimethylamino)-1-(1,1-dioxo-1,3-thiazolidin-3-yl)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-4-(dimethylamino)-1-(1,1-dioxo-1,3-thiazolidin-3-yl)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium
PubChem CID91895777
Molecular FormulaC21H25FN3O4S+
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Name[(2S,3S)-4-(dimethylamino)-1-(1,1-dioxo-1,3-thiazolidin-3-yl)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium
SMILESCN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H]([NH3+])C(=O)N1CCS(=O)(=O)C1
InChIInChI=1S/C21H24FN3O4S/c1-24(2)20(26)18(19(23)21(27)25-11-12-30(28,29)13-25)16-5-3-14(4-6-16)15-7-9-17(22)10-8-15/h3-10,18-19H,11-13,23H2,1-2H3/p+1/t18-,19-/m0/s1
InChIKeySCNYUSHJIIGMAU-OALUTQOASA-O
XLogP0.49
TPSA102.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S,3S)-4-(dimethylamino)-1-(1,1-dioxo-1,3-thiazolidin-3-yl)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-(dimethylamino)-1-(1,1-dioxo-1,3-thiazolidin-3-yl)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-4-(dimethylamino)-1-(1,1-dioxo-1,3-thiazolidin-3-yl)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium (CID 91895777) is [(2S,3S)-4-(dimethylamino)-1-(1,1-dioxo-1,3-thiazolidin-3-yl)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-4-(dimethylamino)-1-(1,1-dioxo-1,3-thiazolidin-3-yl)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-4-(dimethylamino)-1-(1,1-dioxo-1,3-thiazolidin-3-yl)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium is CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H]([NH3+])C(=O)N1CCS(=O)(=O)C1.
What is the InChIKey of [(2S,3S)-4-(dimethylamino)-1-(1,1-dioxo-1,3-thiazolidin-3-yl)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium?
The InChIKey is SCNYUSHJIIGMAU-OALUTQOASA-O. The full InChI is InChI=1S/C21H24FN3O4S/c1-24(2)20(26)18(19(23)21(27)25-11-12-30(28,29)13-25)16-5-3-14(4-6-16)15-7-9-17(22)10-8-15/h3-10,18-19H,11-13,23H2,1-2H3/p+1/t18-,19-/m0/s1.
What are the key properties of [(2S,3S)-4-(dimethylamino)-1-(1,1-dioxo-1,3-thiazolidin-3-yl)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium?
[(2S,3S)-4-(dimethylamino)-1-(1,1-dioxo-1,3-thiazolidin-3-yl)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium has a molecular weight of 434.51 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-(dimethylamino)-1-(1,1-dioxo-1,3-thiazolidin-3-yl)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium is sourced from PubChem (CID 91895777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).