(3S)-4-amino-3-[3-[5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-4-oxobutanoic acid

C21H17F2N3O6S2 — CID 91411542

About (3S)-4-amino-3-[3-[5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-4-oxobutanoic acid

(3S)-4-amino-3-[3-[5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-4-oxobutanoic acid (PubChem CID 91411542) has the molecular formula C21H17F2N3O6S2 and a molecular weight of 509.51 g/mol. Its IUPAC name is (3S)-4-amino-3-[3-[5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-amino-3-[3-[5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-4-oxobutanoic acid
• PubChem CID: 91411542
• Molecular Formula: C21H17F2N3O6S2
• Molecular Weight: 509.51 g/mol
• Exact Mass: 509.05
• IUPAC Name: (3S)-4-amino-3-[3-[5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-4-oxobutanoic acid
• SMILES: NC(=O)[C@H](CC(=O)O)NC(=O)CCN1C(=O)SC(=Cc2cc(-c3ccc(F)c(F)c3)cs2)C1=O
• InChI: InChI=1S/C21H17F2N3O6S2/c22-13-2-1-10(6-14(13)23)11-5-12(33-9-11)7-16-20(31)26(21(32)34-16)4-3-17(27)25-15(19(24)30)8-18(28)29/h1-2,5-7,9,15H,3-4,8H2,(H2,24,30)(H,25,27)(H,28,29)/t15-/m0/s1
• InChIKey: AAPAMTCKXJECTN-HNNXBMFYSA-N
• XLogP: 2.56
• TPSA: 146.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.51
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-3-[3-[5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-amino-3-[3-[5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-4-oxobutanoic acid (CID 91411542) is (3S)-4-amino-3-[3-[5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-amino-3-[3-[5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-amino-3-[3-[5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-4-oxobutanoic acid is NC(=O)[C@H](CC(=O)O)NC(=O)CCN1C(=O)SC(=Cc2cc(-c3ccc(F)c(F)c3)cs2)C1=O.

What is the InChIKey of (3S)-4-amino-3-[3-[5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-4-oxobutanoic acid?

The InChIKey is AAPAMTCKXJECTN-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H17F2N3O6S2/c22-13-2-1-10(6-14(13)23)11-5-12(33-9-11)7-16-20(31)26(21(32)34-16)4-3-17(27)25-15(19(24)30)8-18(28)29/h1-2,5-7,9,15H,3-4,8H2,(H2,24,30)(H,25,27)(H,28,29)/t15-/m0/s1.

What are the key properties of (3S)-4-amino-3-[3-[5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-4-oxobutanoic acid?

(3S)-4-amino-3-[3-[5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-4-oxobutanoic acid has a molecular weight of 509.51 g/mol, XLogP of 2.56, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-amino-3-[3-[5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 91411542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).